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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/Oleg-6c45e6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Oleg-6c45e6e5/inputs/seq.fa: 1 curr_seq: _GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGACAAAUCUGCCCUCAGAGCUUGAGAACAUCUUC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........(((.((((....))))..)))..........._ nucl1: 15, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 14, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 8, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 28 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (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: 1 Temperature: 0.950000 Total energy: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (S_DIST_RNA) chem. 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: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (S_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: 110.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 110.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.443435 (E_RNA) where: Base-Base interactions energy: 1.602 where: short stacking energy: 1.602 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 265.008 (S_DIST_RNA) chem. 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: -242.156917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.156917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.902344 (E_RNA) where: Base-Base interactions energy: -144.067 where: short stacking energy: -75.329 Base-Backbone interact. energy: 0.399 local terms energy: -101.234864 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -253.113818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.113818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610065 (E_RNA) where: Base-Base interactions energy: -151.592 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.139 local terms energy: -102.879148 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 1.496 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -229.361559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.361559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729947 (E_RNA) where: Base-Base interactions energy: -128.440 where: short stacking energy: -52.807 Base-Backbone interact. energy: -0.302 local terms energy: -102.988478 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -297.122667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.122667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.319050 (E_RNA) where: Base-Base interactions energy: -189.351 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.790 local terms energy: -110.178585 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 3.196 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -234.532821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.532821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.198652 (E_RNA) where: Base-Base interactions energy: -143.367 where: short stacking energy: -56.669 Base-Backbone interact. energy: 0.357 local terms energy: -92.189319 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -14.853 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -238.834146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.834146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.160307 (E_RNA) where: Base-Base interactions energy: -148.722 where: short stacking energy: -60.672 Base-Backbone interact. energy: 0.240 local terms energy: -96.677886 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -201.133460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.133460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.518086 (E_RNA) where: Base-Base interactions energy: -119.889 where: short stacking energy: -47.906 Base-Backbone interact. energy: 0.770 local terms energy: -83.399081 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 1.385 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -227.221588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.221588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.940733 (E_RNA) where: Base-Base interactions energy: -132.049 where: short stacking energy: -58.616 Base-Backbone interact. energy: -0.939 local terms energy: -96.952663 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. 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: -178.930539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.930539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.402121 (E_RNA) where: Base-Base interactions energy: -93.673 where: short stacking energy: -40.110 Base-Backbone interact. energy: -1.347 local terms energy: -86.382164 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -164.469357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.469357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.969548 (E_RNA) where: Base-Base interactions energy: -87.591 where: short stacking energy: -40.544 Base-Backbone interact. energy: 0.384 local terms energy: -80.762334 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -8.268 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -333.177448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.177448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378821 (E_RNA) where: Base-Base interactions energy: -202.968 where: short stacking energy: -90.567 Base-Backbone interact. energy: -0.788 local terms energy: -129.622583 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -25.988 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -309.884250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.884250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.241921 (E_RNA) where: Base-Base interactions energy: -188.274 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.144 local terms energy: -121.824085 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -268.386057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.386057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.175620 (E_RNA) where: Base-Base interactions energy: -148.087 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.107 local terms energy: -120.982006 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -289.338432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.338432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.717491 (E_RNA) where: Base-Base interactions energy: -179.220 where: short stacking energy: -76.548 Base-Backbone interact. energy: -0.170 local terms energy: -110.327882 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -337.145828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.145828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.281135 (E_RNA) where: Base-Base interactions energy: -223.184 where: short stacking energy: -97.430 Base-Backbone interact. energy: 0.447 local terms energy: -114.544526 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -244.303147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.303147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.511575 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.481 local terms energy: -114.335010 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 1.208 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -215.481117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.481117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.645845 (E_RNA) where: Base-Base interactions energy: -114.011 where: short stacking energy: -52.870 Base-Backbone interact. energy: 0.417 local terms energy: -109.051864 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 7.165 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -222.060808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.060808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.064324 (E_RNA) where: Base-Base interactions energy: -132.484 where: short stacking energy: -48.375 Base-Backbone interact. energy: -0.915 local terms energy: -92.665303 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -207.143341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.143341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.564691 (E_RNA) where: Base-Base interactions energy: -121.052 where: short stacking energy: -56.093 Base-Backbone interact. energy: 1.108 local terms energy: -90.620725 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -207.460767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.460767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.501279 (E_RNA) where: Base-Base interactions energy: -129.788 where: short stacking energy: -48.543 Base-Backbone interact. energy: -0.293 local terms energy: -77.420113 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -321.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.251378 (E_RNA) where: Base-Base interactions energy: -183.435 where: short stacking energy: -101.134 Base-Backbone interact. energy: 0.364 local terms energy: -138.179580 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -322.201159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.201159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.219792 (E_RNA) where: Base-Base interactions energy: -201.967 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.130 local terms energy: -120.122067 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -18.175 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -327.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.739480 (E_RNA) where: Base-Base interactions energy: -204.532 where: short stacking energy: -99.072 Base-Backbone interact. energy: 0.493 local terms energy: -123.700771 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -302.097994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.097994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.304683 (E_RNA) where: Base-Base interactions energy: -189.636 where: short stacking energy: -83.926 Base-Backbone interact. energy: -0.325 local terms energy: -112.343378 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -339.342157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.342157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.787487 (E_RNA) where: Base-Base interactions energy: -222.987 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.420 local terms energy: -116.380580 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -259.466434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.466434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.919803 (E_RNA) where: Base-Base interactions energy: -150.927 where: short stacking energy: -66.110 Base-Backbone interact. energy: -0.056 local terms energy: -111.936852 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 3.453 (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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -229.893359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.893359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.614401 (E_RNA) where: Base-Base interactions energy: -135.861 where: short stacking energy: -57.260 Base-Backbone interact. energy: -0.215 local terms energy: -95.538320 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -251.228871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.228871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.497702 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -69.212 Base-Backbone interact. energy: -0.080 local terms energy: -102.929556 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -230.433785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.796626 (E_RNA) where: Base-Base interactions energy: -132.353 where: short stacking energy: -55.588 Base-Backbone interact. energy: 0.253 local terms energy: -98.697052 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -8.405 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: 4 Temperature: 1.350000 Total energy: -187.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.075115 (E_RNA) where: Base-Base interactions energy: -101.993 where: short stacking energy: -44.472 Base-Backbone interact. energy: -0.338 local terms energy: -87.744362 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -341.252993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.252993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.403698 (E_RNA) where: Base-Base interactions energy: -224.227 where: short stacking energy: -109.869 Base-Backbone interact. energy: 0.721 local terms energy: -117.897823 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -25.769 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: 5 Temperature: 0.950000 Total energy: -343.248174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.248174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.299525 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.341 local terms energy: -116.436760 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -349.731399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.731399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.260639 (E_RNA) where: Base-Base interactions energy: -220.554 where: short stacking energy: -108.403 Base-Backbone interact. energy: 0.482 local terms energy: -130.188452 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -354.927962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.927962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.004153 (E_RNA) where: Base-Base interactions energy: -231.721 where: short stacking energy: -110.358 Base-Backbone interact. energy: -0.263 local terms energy: -123.020652 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.750 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -300.492477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.492477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.740907 (E_RNA) where: Base-Base interactions energy: -180.987 where: short stacking energy: -91.552 Base-Backbone interact. energy: -0.123 local terms energy: -119.630554 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -267.929149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.929149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.076971 (E_RNA) where: Base-Base interactions energy: -179.842 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.610 local terms energy: -91.624095 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 4.148 (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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -234.118556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.118556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.581209 (E_RNA) where: Base-Base interactions energy: -139.460 where: short stacking energy: -52.630 Base-Backbone interact. energy: -0.596 local terms energy: -96.525209 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 2.463 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -244.743989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.743989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.791155 (E_RNA) where: Base-Base interactions energy: -152.938 where: short stacking energy: -70.689 Base-Backbone interact. energy: 1.140 local terms energy: -93.993021 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -267.112889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.112889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.194219 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -79.461 Base-Backbone interact. energy: -0.336 local terms energy: -100.902186 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -224.211700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.211700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.983618 (E_RNA) where: Base-Base interactions energy: -139.671 where: short stacking energy: -66.589 Base-Backbone interact. energy: -0.333 local terms energy: -85.979315 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -373.178112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.178112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247754 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.806 local terms energy: -129.758570 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -30.514 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -344.951218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083013 (E_RNA) where: Base-Base interactions energy: -209.527 where: short stacking energy: -102.614 Base-Backbone interact. energy: -0.736 local terms energy: -134.819891 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -29.729 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: 6 Temperature: 1.000000 Total energy: -372.919903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437506 (E_RNA) where: Base-Base interactions energy: -253.372 where: short stacking energy: -124.178 Base-Backbone interact. energy: -1.271 local terms energy: -118.794791 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -321.582772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.582772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.850802 (E_RNA) where: Base-Base interactions energy: -202.468 where: short stacking energy: -114.887 Base-Backbone interact. energy: -2.170 local terms energy: -117.212633 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -309.412547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.412547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.826260 (E_RNA) where: Base-Base interactions energy: -180.213 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.332 local terms energy: -129.281437 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -273.208722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.208722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.846463 (E_RNA) where: Base-Base interactions energy: -177.742 where: short stacking energy: -79.346 Base-Backbone interact. energy: 0.103 local terms energy: -101.206715 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 5.638 (S_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: 6 Temperature: 1.200000 Total energy: -254.366423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.366423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.392026 (E_RNA) where: Base-Base interactions energy: -149.105 where: short stacking energy: -65.045 Base-Backbone interact. energy: -0.464 local terms energy: -104.823729 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -10.472 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: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -258.602260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.602260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669551 (E_RNA) where: Base-Base interactions energy: -153.441 where: short stacking energy: -61.230 Base-Backbone interact. energy: -0.991 local terms energy: -104.237313 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -254.643275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.776614 (E_RNA) where: Base-Base interactions energy: -160.263 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.448 local terms energy: -95.065667 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -243.444067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.444067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.539915 (E_RNA) where: Base-Base interactions energy: -150.196 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.212 local terms energy: -93.131244 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -378.465335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.465335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.706380 (E_RNA) where: Base-Base interactions energy: -240.782 where: short stacking energy: -113.769 Base-Backbone interact. energy: -0.632 local terms energy: -137.292674 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -370.957769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.957769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.125351 (E_RNA) where: Base-Base interactions energy: -243.368 where: short stacking energy: -104.945 Base-Backbone interact. energy: -0.167 local terms energy: -127.590491 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -330.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.231864 (E_RNA) where: Base-Base interactions energy: -215.086 where: short stacking energy: -113.003 Base-Backbone interact. energy: -0.188 local terms energy: -114.957750 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -312.315976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.315976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.385574 (E_RNA) where: Base-Base interactions energy: -190.607 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.631 local terms energy: -121.147337 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -28.816 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -308.066175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.066175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.740163 (E_RNA) where: Base-Base interactions energy: -181.537 where: short stacking energy: -94.920 Base-Backbone interact. energy: -0.378 local terms energy: -126.825312 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -36.274 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -261.008822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.008822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.768450 (E_RNA) where: Base-Base interactions energy: -161.638 where: short stacking energy: -70.337 Base-Backbone interact. energy: 0.362 local terms energy: -100.491838 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -284.036294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.036294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.346715 (E_RNA) where: Base-Base interactions energy: -174.014 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.135 local terms energy: -114.197784 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -279.797652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.797652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.881056 (E_RNA) where: Base-Base interactions energy: -175.995 where: short stacking energy: -78.986 Base-Backbone interact. energy: 0.504 local terms energy: -104.389703 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -250.350318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.350318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.440379 (E_RNA) where: Base-Base interactions energy: -156.353 where: short stacking energy: -73.160 Base-Backbone interact. energy: 4.780 local terms energy: -98.867507 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -239.336267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.336267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.609842 (E_RNA) where: Base-Base interactions energy: -152.228 where: short stacking energy: -68.367 Base-Backbone interact. energy: 0.280 local terms energy: -87.661867 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -382.506582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.506582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.516839 (E_RNA) where: Base-Base interactions energy: -247.986 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.454 local terms energy: -134.076651 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -30.645 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -367.226154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.226154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.423673 (E_RNA) where: Base-Base interactions energy: -224.704 where: short stacking energy: -99.496 Base-Backbone interact. energy: -0.602 local terms energy: -142.117900 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -322.447718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.447718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.647940 (E_RNA) where: Base-Base interactions energy: -192.141 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.720 local terms energy: -129.787014 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -319.181239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.181239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.784625 (E_RNA) where: Base-Base interactions energy: -196.051 where: short stacking energy: -116.196 Base-Backbone interact. energy: -0.147 local terms energy: -123.587126 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -34.888 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: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -303.398689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.398689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.527060 (E_RNA) where: Base-Base interactions energy: -179.467 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.266 local terms energy: -123.793944 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -268.180246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.350271 (E_RNA) where: Base-Base interactions energy: -177.070 where: short stacking energy: -79.554 Base-Backbone interact. energy: 2.207 local terms energy: -93.487218 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -314.506827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.506827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.602596 (E_RNA) where: Base-Base interactions energy: -206.867 where: short stacking energy: -88.148 Base-Backbone interact. energy: -1.105 local terms energy: -106.630396 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -26.570 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -237.525525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.525525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.929107 (E_RNA) where: Base-Base interactions energy: -128.747 where: short stacking energy: -48.776 Base-Backbone interact. energy: -1.168 local terms energy: -109.014596 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 1.404 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -262.623414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.623414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.997648 (E_RNA) where: Base-Base interactions energy: -160.926 where: short stacking energy: -63.902 Base-Backbone interact. energy: -0.725 local terms energy: -101.346245 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -16.573 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -202.116360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.116360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.265567 (E_RNA) where: Base-Base interactions energy: -120.663 where: short stacking energy: -39.423 Base-Backbone interact. energy: -0.010 local terms energy: -83.592065 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -377.178313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.178313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317816 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.148 local terms energy: -124.938442 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -339.736031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.736031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.817634 (E_RNA) where: Base-Base interactions energy: -201.381 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.653 local terms energy: -137.783398 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -31.114 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: 9 Temperature: 1.000000 Total energy: -350.144856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.144856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.487218 (E_RNA) where: Base-Base interactions energy: -216.242 where: short stacking energy: -98.954 Base-Backbone interact. energy: -0.621 local terms energy: -133.623776 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -29.337 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -320.410908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.410908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.607803 (E_RNA) where: Base-Base interactions energy: -198.971 where: short stacking energy: -102.406 Base-Backbone interact. energy: -0.447 local terms energy: -121.189579 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -297.488569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.488569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.522038 (E_RNA) where: Base-Base interactions energy: -174.487 where: short stacking energy: -85.585 Base-Backbone interact. energy: -0.740 local terms energy: -122.295490 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -334.528740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.528740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.665172 (E_RNA) where: Base-Base interactions energy: -214.328 where: short stacking energy: -98.016 Base-Backbone interact. energy: -0.225 local terms energy: -120.111946 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -273.701338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.701338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.787108 (E_RNA) where: Base-Base interactions energy: -175.169 where: short stacking energy: -82.441 Base-Backbone interact. energy: 0.679 local terms energy: -99.296718 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -16.517 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: 9 Temperature: 1.250000 Total energy: -260.253649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.253649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.600617 (E_RNA) where: Base-Base interactions energy: -158.488 where: short stacking energy: -65.260 Base-Backbone interact. energy: -0.276 local terms energy: -101.836407 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -18.816 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -239.147326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.147326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.837315 (E_RNA) where: Base-Base interactions energy: -150.676 where: short stacking energy: -72.367 Base-Backbone interact. energy: -0.281 local terms energy: -88.880361 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -213.141820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.141820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.600929 (E_RNA) where: Base-Base interactions energy: -125.830 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.387 local terms energy: -90.383604 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -372.448061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.448061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.634928 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -132.486 Base-Backbone interact. energy: -0.145 local terms energy: -142.222599 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -378.921793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.921793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.265438 (E_RNA) where: Base-Base interactions energy: -244.710 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.272 local terms energy: -134.284048 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -318.157413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.157413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.282247 (E_RNA) where: Base-Base interactions energy: -193.787 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.677 local terms energy: -123.817571 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -329.946765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.946765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.181174 (E_RNA) where: Base-Base interactions energy: -215.604 where: short stacking energy: -106.560 Base-Backbone interact. energy: -0.139 local terms energy: -114.437868 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -339.673325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.673325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.003106 (E_RNA) where: Base-Base interactions energy: -224.084 where: short stacking energy: -98.574 Base-Backbone interact. energy: -0.208 local terms energy: -115.711052 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -292.912420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.912420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.000716 (E_RNA) where: Base-Base interactions energy: -187.950 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.308 local terms energy: -104.742422 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -25.307 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -292.562568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.562568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.662385 (E_RNA) where: Base-Base interactions energy: -170.503 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.249 local terms energy: -121.910681 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -261.089747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.089747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.891942 (E_RNA) where: Base-Base interactions energy: -159.004 where: short stacking energy: -72.454 Base-Backbone interact. energy: -1.863 local terms energy: -101.024677 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -16.512 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -243.462270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.462270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.821087 (E_RNA) where: Base-Base interactions energy: -152.836 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.314 local terms energy: -90.670993 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -205.085565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.456162 (E_RNA) where: Base-Base interactions energy: -115.976 where: short stacking energy: -62.553 Base-Backbone interact. energy: 0.999 local terms energy: -98.479330 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 8.371 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -357.902210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.902210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.289826 (E_RNA) where: Base-Base interactions energy: -219.208 where: short stacking energy: -130.113 Base-Backbone interact. energy: -0.976 local terms energy: -138.106399 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -391.253781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.253781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.299042 (E_RNA) where: Base-Base interactions energy: -253.389 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.138 local terms energy: -137.771552 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -34.705 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -339.994388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.994388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.003505 (E_RNA) where: Base-Base interactions energy: -219.113 where: short stacking energy: -91.102 Base-Backbone interact. energy: -1.039 local terms energy: -119.851529 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -22.924 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: 11 Temperature: 1.050000 Total energy: -361.815900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.815900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.167978 (E_RNA) where: Base-Base interactions energy: -246.823 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.460 local terms energy: -114.885277 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -29.379 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -336.301349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.301349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.499474 (E_RNA) where: Base-Base interactions energy: -210.140 where: short stacking energy: -111.137 Base-Backbone interact. energy: -0.102 local terms energy: -126.258021 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -286.733410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.733410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.999887 (E_RNA) where: Base-Base interactions energy: -170.305 where: short stacking energy: -87.492 Base-Backbone interact. energy: -0.434 local terms energy: -116.260419 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -26.111 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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -293.606453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.606453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.101648 (E_RNA) where: Base-Base interactions energy: -174.132 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.197 local terms energy: -119.772498 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -273.481734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.481734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.583606 (E_RNA) where: Base-Base interactions energy: -159.101 where: short stacking energy: -80.329 Base-Backbone interact. energy: 2.057 local terms energy: -116.539714 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -297.850063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.850063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.185880 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -93.749 Base-Backbone interact. energy: 0.290 local terms energy: -98.838082 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -25.350 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -200.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.106389 (E_RNA) where: Base-Base interactions energy: -116.526 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.255 local terms energy: -84.325215 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -421.640489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.640489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.770850 (E_RNA) where: Base-Base interactions energy: -279.343 where: short stacking energy: -121.169 Base-Backbone interact. energy: -1.065 local terms energy: -141.363265 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -35.566 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: 12 Temperature: 0.950000 Total energy: -360.612419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.612419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.643597 (E_RNA) where: Base-Base interactions energy: -229.490 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.823 local terms energy: -130.330297 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -24.233 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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -356.023436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.023436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.474593 (E_RNA) where: Base-Base interactions energy: -234.823 where: short stacking energy: -103.978 Base-Backbone interact. energy: 0.115 local terms energy: -121.766492 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -29.423 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: 12 Temperature: 1.050000 Total energy: -334.443253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.443253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.455079 (E_RNA) where: Base-Base interactions energy: -215.670 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.574 local terms energy: -118.210718 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -302.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.137927 (E_RNA) where: Base-Base interactions energy: -179.224 where: short stacking energy: -92.542 Base-Backbone interact. energy: 1.144 local terms energy: -125.057810 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -29.571 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: 12 Temperature: 1.150000 Total energy: -324.724179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.724179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.978086 (E_RNA) where: Base-Base interactions energy: -204.226 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.970 local terms energy: -119.782343 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -299.066439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.066439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.217278 (E_RNA) where: Base-Base interactions energy: -174.905 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.196 local terms energy: -124.116100 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -26.449 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: 12 Temperature: 1.250000 Total energy: -267.649702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.649702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.691446 (E_RNA) where: Base-Base interactions energy: -173.838 where: short stacking energy: -81.691 Base-Backbone interact. energy: 2.065 local terms energy: -95.918663 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -253.803045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.803045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.300936 (E_RNA) where: Base-Base interactions energy: -152.927 where: short stacking energy: -71.571 Base-Backbone interact. energy: 0.517 local terms energy: -101.890828 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -16.650 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -250.620472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.620472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.683705 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.355 local terms energy: -102.596803 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -412.890792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.890792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.989744 (E_RNA) where: Base-Base interactions energy: -284.277 where: short stacking energy: -115.496 Base-Backbone interact. energy: 1.670 local terms energy: -130.382688 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -35.469 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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -386.614075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.614075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.644801 (E_RNA) where: Base-Base interactions energy: -253.022 where: short stacking energy: -120.506 Base-Backbone interact. energy: -1.008 local terms energy: -132.614570 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -36.084 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: 13 Temperature: 1.000000 Total energy: -352.105631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.105631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.160782 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -99.807 Base-Backbone interact. energy: 0.066 local terms energy: -135.026228 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -29.211 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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -329.605652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.605652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.672822 (E_RNA) where: Base-Base interactions energy: -205.819 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.478 local terms energy: -123.375181 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -296.968253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.968253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.027812 (E_RNA) where: Base-Base interactions energy: -181.839 where: short stacking energy: -84.373 Base-Backbone interact. energy: -0.181 local terms energy: -115.007845 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -306.421517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.421517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.467335 (E_RNA) where: Base-Base interactions energy: -185.644 where: short stacking energy: -97.620 Base-Backbone interact. energy: 0.455 local terms energy: -121.278978 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -23.985 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -284.021535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.021535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.025504 (E_RNA) where: Base-Base interactions energy: -182.232 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.048 local terms energy: -101.745409 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -278.145348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.145348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.445386 (E_RNA) where: Base-Base interactions energy: -179.174 where: short stacking energy: -74.959 Base-Backbone interact. energy: -0.729 local terms energy: -98.541514 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -261.365003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.365003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.133192 (E_RNA) where: Base-Base interactions energy: -159.080 where: short stacking energy: -65.188 Base-Backbone interact. energy: -0.135 local terms energy: -102.918278 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -260.108392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.108392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.008923 (E_RNA) where: Base-Base interactions energy: -153.486 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.518 local terms energy: -107.004293 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -27.792 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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -377.778128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.778128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.177424 (E_RNA) where: Base-Base interactions energy: -251.124 where: short stacking energy: -116.084 Base-Backbone interact. energy: 0.826 local terms energy: -127.879686 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -403.217727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.217727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.332559 (E_RNA) where: Base-Base interactions energy: -272.197 where: short stacking energy: -107.556 Base-Backbone interact. energy: 0.037 local terms energy: -131.172445 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -39.534 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: 14 Temperature: 1.000000 Total energy: -378.265729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.265729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277034 (E_RNA) where: Base-Base interactions energy: -248.826 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.764 local terms energy: -128.687341 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -317.619712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.619712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.756331 (E_RNA) where: Base-Base interactions energy: -188.014 where: short stacking energy: -92.192 Base-Backbone interact. energy: -0.774 local terms energy: -128.968854 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -296.544310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.544310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.886986 (E_RNA) where: Base-Base interactions energy: -181.867 where: short stacking energy: -90.811 Base-Backbone interact. energy: -0.730 local terms energy: -114.289524 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -298.760072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.760072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.018974 (E_RNA) where: Base-Base interactions energy: -183.704 where: short stacking energy: -82.677 Base-Backbone interact. energy: -0.222 local terms energy: -115.092647 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -303.579775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.579775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.664886 (E_RNA) where: Base-Base interactions energy: -199.622 where: short stacking energy: -86.961 Base-Backbone interact. energy: 0.474 local terms energy: -104.516558 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -269.084523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.084523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.454427 (E_RNA) where: Base-Base interactions energy: -165.191 where: short stacking energy: -83.763 Base-Backbone interact. energy: -0.349 local terms energy: -103.914276 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -264.617016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.617016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.989817 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -80.511 Base-Backbone interact. energy: 0.475 local terms energy: -99.046119 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -257.536859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.536859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.587221 (E_RNA) where: Base-Base interactions energy: -158.235 where: short stacking energy: -74.430 Base-Backbone interact. energy: 0.375 local terms energy: -99.727140 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -2.421 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -373.965494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.965494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.081445 (E_RNA) where: Base-Base interactions energy: -246.273 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.662 local terms energy: -127.146157 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -418.216251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.216251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.309531 (E_RNA) where: Base-Base interactions energy: -277.126 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.196 local terms energy: -140.987542 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.214 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -327.041986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.041986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.362750 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -98.583 Base-Backbone interact. energy: 0.301 local terms energy: -117.120119 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -26.265 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: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -320.492058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.492058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.515039 (E_RNA) where: Base-Base interactions energy: -191.747 where: short stacking energy: -104.960 Base-Backbone interact. energy: -0.067 local terms energy: -128.700478 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -30.374 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: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -293.538787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.538787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.724368 (E_RNA) where: Base-Base interactions energy: -180.593 where: short stacking energy: -92.749 Base-Backbone interact. energy: -1.506 local terms energy: -111.625359 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -21.256 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: 15 Temperature: 1.150000 Total energy: -285.495462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.495462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.350275 (E_RNA) where: Base-Base interactions energy: -176.337 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.681 local terms energy: -109.332597 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -17.941 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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -276.790529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.790529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.321341 (E_RNA) where: Base-Base interactions energy: -177.804 where: short stacking energy: -78.827 Base-Backbone interact. energy: 1.011 local terms energy: -100.529154 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -275.149255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.149255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.281487 (E_RNA) where: Base-Base interactions energy: -157.983 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.297 local terms energy: -117.001503 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -22.599 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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -261.133058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.133058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.257850 (E_RNA) where: Base-Base interactions energy: -154.093 where: short stacking energy: -68.544 Base-Backbone interact. energy: -0.371 local terms energy: -106.793657 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -242.882033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.882033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.093179 (E_RNA) where: Base-Base interactions energy: -143.074 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.186 local terms energy: -99.833170 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -12.171 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -429.675294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.675294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.871649 (E_RNA) where: Base-Base interactions energy: -295.127 where: short stacking energy: -119.648 Base-Backbone interact. energy: -0.232 local terms energy: -134.512600 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -381.840229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.840229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939718 (E_RNA) where: Base-Base interactions energy: -246.010 where: short stacking energy: -117.001 Base-Backbone interact. energy: -0.175 local terms energy: -135.755055 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -38.210 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: 16 Temperature: 1.000000 Total energy: -325.378403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.378403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.286330 (E_RNA) where: Base-Base interactions energy: -196.876 where: short stacking energy: -98.154 Base-Backbone interact. energy: 3.226 local terms energy: -132.636557 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -22.905 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: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -326.504972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.504972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.844585 (E_RNA) where: Base-Base interactions energy: -208.831 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.836 local terms energy: -117.178117 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -28.833 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -306.492961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.492961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.645917 (E_RNA) where: Base-Base interactions energy: -185.517 where: short stacking energy: -80.686 Base-Backbone interact. energy: -0.864 local terms energy: -120.264909 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -331.894429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.894429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.052413 (E_RNA) where: Base-Base interactions energy: -216.874 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.093 local terms energy: -115.086323 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -25.887 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -292.813044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.813044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.203738 (E_RNA) where: Base-Base interactions energy: -186.137 where: short stacking energy: -98.109 Base-Backbone interact. energy: -0.132 local terms energy: -106.935584 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -27.576 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: 16 Temperature: 1.250000 Total energy: -273.126843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.126843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.210315 (E_RNA) where: Base-Base interactions energy: -158.366 where: short stacking energy: -70.185 Base-Backbone interact. energy: 0.495 local terms energy: -115.339168 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -262.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.488030 (E_RNA) where: Base-Base interactions energy: -167.618 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.228 local terms energy: -94.642062 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -15.599 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: 16 Temperature: 1.350000 Total energy: -248.426305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.426305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.541414 (E_RNA) where: Base-Base interactions energy: -140.109 where: short stacking energy: -61.304 Base-Backbone interact. energy: 0.211 local terms energy: -108.643430 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -18.041 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -442.928134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.928134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.957402 (E_RNA) where: Base-Base interactions energy: -299.195 where: short stacking energy: -115.500 Base-Backbone interact. energy: -0.531 local terms energy: -143.231568 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -37.120 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -390.280127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.280127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.294975 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.126 local terms energy: -139.247062 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -33.993 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -331.898135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.898135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.900005 (E_RNA) where: Base-Base interactions energy: -203.092 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.688 local terms energy: -128.120065 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -358.495993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.495993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.588045 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -102.651 Base-Backbone interact. energy: 0.709 local terms energy: -134.028994 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -345.435847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.435847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.477811 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.104 local terms energy: -121.217039 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -328.256730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.256730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.414264 (E_RNA) where: Base-Base interactions energy: -212.506 where: short stacking energy: -95.266 Base-Backbone interact. energy: -0.188 local terms energy: -115.720505 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -23.802 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -292.503227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.503227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.795709 (E_RNA) where: Base-Base interactions energy: -161.941 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.012 local terms energy: -130.842755 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -287.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.926090 (E_RNA) where: Base-Base interactions energy: -192.583 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.238 local terms energy: -95.105658 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -264.812163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.812163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.201467 (E_RNA) where: Base-Base interactions energy: -153.817 where: short stacking energy: -66.999 Base-Backbone interact. energy: -0.698 local terms energy: -110.686561 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -247.831379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.831379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.226736 (E_RNA) where: Base-Base interactions energy: -138.969 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.172 local terms energy: -109.086025 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -16.823 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -430.652355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.652355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.940285 (E_RNA) where: Base-Base interactions energy: -295.561 where: short stacking energy: -93.274 Base-Backbone interact. energy: -0.510 local terms energy: -134.869432 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -33.438 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -385.703604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.703604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.963362 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.629 local terms energy: -125.233849 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -37.303 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -371.885895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.885895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.099550 (E_RNA) where: Base-Base interactions energy: -240.532 where: short stacking energy: -108.439 Base-Backbone interact. energy: -0.295 local terms energy: -131.272417 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -31.624 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -330.551438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.551438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.735073 (E_RNA) where: Base-Base interactions energy: -196.687 where: short stacking energy: -81.863 Base-Backbone interact. energy: -0.213 local terms energy: -133.834579 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -25.295 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -336.843688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.843688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.979287 (E_RNA) where: Base-Base interactions energy: -211.616 where: short stacking energy: -102.147 Base-Backbone interact. energy: -0.217 local terms energy: -125.146446 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -329.265927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.265927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.643194 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -94.628 Base-Backbone interact. energy: -0.267 local terms energy: -106.062416 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -284.863275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.863275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.870882 (E_RNA) where: Base-Base interactions energy: -176.073 where: short stacking energy: -91.359 Base-Backbone interact. energy: -0.211 local terms energy: -108.586189 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -280.621868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.621868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.903064 (E_RNA) where: Base-Base interactions energy: -167.843 where: short stacking energy: -73.317 Base-Backbone interact. energy: -1.634 local terms energy: -111.426908 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -22.620 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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -268.383323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.383323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384895 (E_RNA) where: Base-Base interactions energy: -160.240 where: short stacking energy: -74.531 Base-Backbone interact. energy: 1.307 local terms energy: -109.451625 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -250.142001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.142001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.504670 (E_RNA) where: Base-Base interactions energy: -166.003 where: short stacking energy: -79.256 Base-Backbone interact. energy: -0.796 local terms energy: -83.705633 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -433.856781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.856781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.963426 (E_RNA) where: Base-Base interactions energy: -294.074 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.298 local terms energy: -139.591527 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -377.581433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.581433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.616888 (E_RNA) where: Base-Base interactions energy: -240.880 where: short stacking energy: -113.828 Base-Backbone interact. energy: 0.061 local terms energy: -136.798477 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -365.532124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.532124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.597119 (E_RNA) where: Base-Base interactions energy: -246.202 where: short stacking energy: -120.296 Base-Backbone interact. energy: 0.172 local terms energy: -119.567824 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -340.561647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.561647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.632336 (E_RNA) where: Base-Base interactions energy: -222.966 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.266 local terms energy: -117.399979 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -29.845 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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -307.916770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.916770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.977264 (E_RNA) where: Base-Base interactions energy: -189.073 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.121 local terms energy: -118.783298 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -297.542534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.542534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.031770 (E_RNA) where: Base-Base interactions energy: -186.922 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.447 local terms energy: -110.662610 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -299.820700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.820700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.945841 (E_RNA) where: Base-Base interactions energy: -185.871 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.323 local terms energy: -113.751593 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -24.576 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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -269.467731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.467731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.614839 (E_RNA) where: Base-Base interactions energy: -163.431 where: short stacking energy: -80.995 Base-Backbone interact. energy: 0.945 local terms energy: -107.128759 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -23.529 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -258.787925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.787925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.174268 (E_RNA) where: Base-Base interactions energy: -151.303 where: short stacking energy: -59.149 Base-Backbone interact. energy: -1.135 local terms energy: -106.736368 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -17.666 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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -252.786883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.786883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.337655 (E_RNA) where: Base-Base interactions energy: -162.916 where: short stacking energy: -75.427 Base-Backbone interact. energy: -0.201 local terms energy: -90.220190 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -438.450868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.450868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.614570 (E_RNA) where: Base-Base interactions energy: -301.495 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.318 local terms energy: -136.801721 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -362.190795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.190795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.254554 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.542 local terms energy: -135.979761 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -357.038058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.038058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.125139 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -97.707 Base-Backbone interact. energy: 0.504 local terms energy: -136.206763 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -20.634 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: 20 Temperature: 1.050000 Total energy: -368.522955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.522955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.704706 (E_RNA) where: Base-Base interactions energy: -228.779 where: short stacking energy: -104.921 Base-Backbone interact. energy: -0.263 local terms energy: -139.663040 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -31.879 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: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -307.133583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.133583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.286182 (E_RNA) where: Base-Base interactions energy: -190.172 where: short stacking energy: -92.936 Base-Backbone interact. energy: -0.369 local terms energy: -116.744947 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -325.435537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.435537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.571033 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.392 local terms energy: -129.397253 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -37.516 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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -276.862525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.862525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.922741 (E_RNA) where: Base-Base interactions energy: -190.551 where: short stacking energy: -67.882 Base-Backbone interact. energy: -1.073 local terms energy: -85.298862 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -272.417761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.417761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.558363 (E_RNA) where: Base-Base interactions energy: -167.650 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.522 local terms energy: -104.386468 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -267.884438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.884438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.988672 (E_RNA) where: Base-Base interactions energy: -159.413 where: short stacking energy: -75.859 Base-Backbone interact. energy: -0.746 local terms energy: -107.829390 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -257.748754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.748754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.152904 (E_RNA) where: Base-Base interactions energy: -150.809 where: short stacking energy: -72.303 Base-Backbone interact. energy: -0.111 local terms energy: -107.232613 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -434.058067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.058067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.294138 (E_RNA) where: Base-Base interactions energy: -296.496 where: short stacking energy: -118.218 Base-Backbone interact. energy: -1.247 local terms energy: -136.550552 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -384.103799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.103799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.117777 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -124.523 Base-Backbone interact. energy: -0.006 local terms energy: -135.323727 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -40.031 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: 21 Temperature: 1.000000 Total energy: -356.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.490976 (E_RNA) where: Base-Base interactions energy: -234.525 where: short stacking energy: -111.663 Base-Backbone interact. energy: 0.767 local terms energy: -122.732886 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -359.031412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.031412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.500538 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -109.337 Base-Backbone interact. energy: 0.092 local terms energy: -117.380366 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -311.187134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.187134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.357556 (E_RNA) where: Base-Base interactions energy: -185.392 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.365 local terms energy: -125.600199 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -27.879 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: 21 Temperature: 1.150000 Total energy: -293.382320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.382320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.547802 (E_RNA) where: Base-Base interactions energy: -178.312 where: short stacking energy: -90.451 Base-Backbone interact. energy: 0.582 local terms energy: -115.817739 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -274.329064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.329064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.405241 (E_RNA) where: Base-Base interactions energy: -166.262 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.324 local terms energy: -107.819074 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -20.802 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: 21 Temperature: 1.250000 Total energy: -270.542386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.542386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.855807 (E_RNA) where: Base-Base interactions energy: -158.456 where: short stacking energy: -84.563 Base-Backbone interact. energy: 0.207 local terms energy: -112.606377 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -254.647150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.647150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.611358 (E_RNA) where: Base-Base interactions energy: -163.644 where: short stacking energy: -80.910 Base-Backbone interact. energy: 0.907 local terms energy: -92.875168 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -22.142 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -256.255104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.255104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.560491 (E_RNA) where: Base-Base interactions energy: -160.121 where: short stacking energy: -76.425 Base-Backbone interact. energy: 0.013 local terms energy: -96.452794 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -425.085814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.085814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.746840 (E_RNA) where: Base-Base interactions energy: -282.426 where: short stacking energy: -113.733 Base-Backbone interact. energy: -0.917 local terms energy: -142.403281 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -374.869390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.869390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.113570 (E_RNA) where: Base-Base interactions energy: -240.741 where: short stacking energy: -118.785 Base-Backbone interact. energy: -0.016 local terms energy: -134.356378 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -29.273 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: 22 Temperature: 1.000000 Total energy: -357.003740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.003740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.018258 (E_RNA) where: Base-Base interactions energy: -224.263 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.034 local terms energy: -132.721691 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -361.950920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.950920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474032 (E_RNA) where: Base-Base interactions energy: -232.279 where: short stacking energy: -116.655 Base-Backbone interact. energy: -0.529 local terms energy: -129.666183 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -316.064754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.064754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.317508 (E_RNA) where: Base-Base interactions energy: -188.750 where: short stacking energy: -89.240 Base-Backbone interact. energy: -1.336 local terms energy: -126.231763 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -21.573 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: 22 Temperature: 1.150000 Total energy: -284.087113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.087113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.364067 (E_RNA) where: Base-Base interactions energy: -177.722 where: short stacking energy: -89.078 Base-Backbone interact. energy: -0.316 local terms energy: -106.326278 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -22.248 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: 22 Temperature: 1.200000 Total energy: -277.638202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.638202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.876196 (E_RNA) where: Base-Base interactions energy: -170.797 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.480 local terms energy: -106.598707 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -285.716744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.716744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.847862 (E_RNA) where: Base-Base interactions energy: -171.107 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.248 local terms energy: -114.492901 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -266.002770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.002770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.217349 (E_RNA) where: Base-Base interactions energy: -171.318 where: short stacking energy: -66.970 Base-Backbone interact. energy: 1.471 local terms energy: -96.371099 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -240.959251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.959251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.307365 (E_RNA) where: Base-Base interactions energy: -137.583 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.166 local terms energy: -103.557431 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -434.512283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.512283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.089088 (E_RNA) where: Base-Base interactions energy: -303.911 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.408 local terms energy: -130.769647 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -41.575 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -382.554094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.554094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.642559 (E_RNA) where: Base-Base interactions energy: -255.712 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.178 local terms energy: -126.752651 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -345.971508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.971508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.015980 (E_RNA) where: Base-Base interactions energy: -225.170 where: short stacking energy: -96.507 Base-Backbone interact. energy: 0.136 local terms energy: -120.981856 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -345.616335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.616335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.092595 (E_RNA) where: Base-Base interactions energy: -220.444 where: short stacking energy: -101.045 Base-Backbone interact. energy: -0.221 local terms energy: -125.427211 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -298.157475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.157475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.479557 (E_RNA) where: Base-Base interactions energy: -177.818 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.026 local terms energy: -120.634908 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -282.133237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.133237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.492194 (E_RNA) where: Base-Base interactions energy: -170.335 where: short stacking energy: -86.235 Base-Backbone interact. energy: -0.678 local terms energy: -111.479291 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -288.782113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.782113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.881755 (E_RNA) where: Base-Base interactions energy: -179.972 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.541 local terms energy: -108.368658 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -268.627187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.627187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.761167 (E_RNA) where: Base-Base interactions energy: -165.288 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.123 local terms energy: -103.350478 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -23.473 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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -266.754038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.754038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.885223 (E_RNA) where: Base-Base interactions energy: -146.811 where: short stacking energy: -76.190 Base-Backbone interact. energy: -0.240 local terms energy: -119.834377 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -247.383838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.383838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.166659 (E_RNA) where: Base-Base interactions energy: -141.254 where: short stacking energy: -62.123 Base-Backbone interact. energy: -0.313 local terms energy: -106.600350 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -14.374 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: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -432.718749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.718749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.721647 (E_RNA) where: Base-Base interactions energy: -290.375 where: short stacking energy: -121.422 Base-Backbone interact. energy: 0.544 local terms energy: -142.890987 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -397.055829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.055829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.195203 (E_RNA) where: Base-Base interactions energy: -260.023 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.366 local terms energy: -136.806540 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -40.100 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: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -347.156211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.156211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528526 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -95.363 Base-Backbone interact. energy: -0.405 local terms energy: -120.072743 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -345.881401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.881401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.162643 (E_RNA) where: Base-Base interactions energy: -228.256 where: short stacking energy: -100.335 Base-Backbone interact. energy: -0.137 local terms energy: -117.770033 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -306.435465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.435465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507822 (E_RNA) where: Base-Base interactions energy: -180.874 where: short stacking energy: -95.226 Base-Backbone interact. energy: -0.268 local terms energy: -125.366146 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -285.227980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.227980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.231555 (E_RNA) where: Base-Base interactions energy: -164.614 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.281 local terms energy: -120.336994 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -276.608373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.608373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.900200 (E_RNA) where: Base-Base interactions energy: -161.957 where: short stacking energy: -76.129 Base-Backbone interact. energy: 0.079 local terms energy: -115.022360 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -287.194215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.194215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.371444 (E_RNA) where: Base-Base interactions energy: -177.318 where: short stacking energy: -82.188 Base-Backbone interact. energy: -0.011 local terms energy: -110.042824 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -25.174 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -255.214891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.214891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.428543 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -67.393 Base-Backbone interact. energy: -0.191 local terms energy: -101.584221 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -256.957595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.957595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.974711 (E_RNA) where: Base-Base interactions energy: -165.962 where: short stacking energy: -82.647 Base-Backbone interact. energy: -0.254 local terms energy: -90.758701 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -20.519 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: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -427.369553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.369553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.510343 (E_RNA) where: Base-Base interactions energy: -296.590 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.306 local terms energy: -130.614518 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -389.846134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.846134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.014425 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -124.408 Base-Backbone interact. energy: -1.412 local terms energy: -139.130415 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -36.691 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: 25 Temperature: 1.000000 Total energy: -341.817863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.817863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.886380 (E_RNA) where: Base-Base interactions energy: -230.701 where: short stacking energy: -100.253 Base-Backbone interact. energy: 1.903 local terms energy: -113.088034 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -339.902563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.902563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.044793 (E_RNA) where: Base-Base interactions energy: -214.745 where: short stacking energy: -98.357 Base-Backbone interact. energy: 0.031 local terms energy: -125.331134 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -26.640 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -323.128926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.128926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.286040 (E_RNA) where: Base-Base interactions energy: -195.148 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.096 local terms energy: -128.042410 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -35.767 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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -288.090542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.090542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.261359 (E_RNA) where: Base-Base interactions energy: -168.198 where: short stacking energy: -85.542 Base-Backbone interact. energy: -0.600 local terms energy: -119.463209 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -281.198702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.198702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.289544 (E_RNA) where: Base-Base interactions energy: -179.456 where: short stacking energy: -86.923 Base-Backbone interact. energy: -1.008 local terms energy: -100.826037 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -275.001724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.001724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.406906 (E_RNA) where: Base-Base interactions energy: -167.565 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.125 local terms energy: -107.716726 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -253.732352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.732352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.080086 (E_RNA) where: Base-Base interactions energy: -159.254 where: short stacking energy: -69.395 Base-Backbone interact. energy: -2.074 local terms energy: -92.752770 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -18.556 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -240.874057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.874057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.562549 (E_RNA) where: Base-Base interactions energy: -149.827 where: short stacking energy: -71.714 Base-Backbone interact. energy: 1.777 local terms energy: -93.512548 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -18.382 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -404.361466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.361466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.446589 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.685 local terms energy: -143.263141 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.408 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -429.735254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.735254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.991067 (E_RNA) where: Base-Base interactions energy: -297.305 where: short stacking energy: -124.469 Base-Backbone interact. energy: 0.889 local terms energy: -133.575550 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -38.957 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -364.058759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.058759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.627743 (E_RNA) where: Base-Base interactions energy: -235.600 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.554 local terms energy: -128.473603 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -327.579101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.621724 (E_RNA) where: Base-Base interactions energy: -215.091 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.676 local terms energy: -111.855448 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -31.647 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: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -302.612684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.612684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.745487 (E_RNA) where: Base-Base interactions energy: -187.922 where: short stacking energy: -93.333 Base-Backbone interact. energy: -0.179 local terms energy: -114.644888 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -310.250234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.250234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.440127 (E_RNA) where: Base-Base interactions energy: -186.465 where: short stacking energy: -92.729 Base-Backbone interact. energy: 0.083 local terms energy: -124.058941 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -298.528140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.528140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.665738 (E_RNA) where: Base-Base interactions energy: -176.257 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.002 local terms energy: -122.407337 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -276.197882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.197882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.338262 (E_RNA) where: Base-Base interactions energy: -182.160 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.221 local terms energy: -93.957967 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -21.262 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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -241.245053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.245053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.347526 (E_RNA) where: Base-Base interactions energy: -141.481 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.355 local terms energy: -99.511130 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -262.058642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.058642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.627766 (E_RNA) where: Base-Base interactions energy: -158.701 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.105 local terms energy: -103.821361 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -20.974 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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -402.099783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.099783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.200381 (E_RNA) where: Base-Base interactions energy: -263.017 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.298 local terms energy: -138.885208 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -33.989 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -420.951513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.951513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.119300 (E_RNA) where: Base-Base interactions energy: -285.532 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.023 local terms energy: -135.563859 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -40.180 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -370.343335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.343335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.435703 (E_RNA) where: Base-Base interactions energy: -241.216 where: short stacking energy: -113.112 Base-Backbone interact. energy: -1.598 local terms energy: -127.621673 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -31.894 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: 27 Temperature: 1.050000 Total energy: -311.204500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.204500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.446508 (E_RNA) where: Base-Base interactions energy: -190.935 where: short stacking energy: -96.182 Base-Backbone interact. energy: -0.611 local terms energy: -119.900859 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -24.698 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -301.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.343353 (E_RNA) where: Base-Base interactions energy: -168.468 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.256 local terms energy: -132.619574 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -305.180144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.180144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.251111 (E_RNA) where: Base-Base interactions energy: -188.321 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.041 local terms energy: -116.889871 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -277.450801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.450801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.763601 (E_RNA) where: Base-Base interactions energy: -170.548 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.472 local terms energy: -106.744584 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -271.518778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.518778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.608170 (E_RNA) where: Base-Base interactions energy: -160.340 where: short stacking energy: -77.981 Base-Backbone interact. energy: -0.280 local terms energy: -110.988007 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -21.615 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -236.555186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.555186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922640 (E_RNA) where: Base-Base interactions energy: -135.735 where: short stacking energy: -56.448 Base-Backbone interact. energy: 0.400 local terms energy: -101.587661 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -17.544 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -247.787920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.787920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.998507 (E_RNA) where: Base-Base interactions energy: -147.020 where: short stacking energy: -65.635 Base-Backbone interact. energy: -0.214 local terms energy: -100.765407 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -22.495 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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -431.911681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.911681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.165077 (E_RNA) where: Base-Base interactions energy: -282.053 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.905 local terms energy: -149.207454 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -392.349755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.349755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.480968 (E_RNA) where: Base-Base interactions energy: -256.059 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.465 local terms energy: -135.957255 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.709 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -385.436291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.436291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.529359 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.304 local terms energy: -130.542727 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -320.043400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.043400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.109439 (E_RNA) where: Base-Base interactions energy: -202.129 where: short stacking energy: -89.916 Base-Backbone interact. energy: -0.179 local terms energy: -117.801498 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -22.425 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -310.173304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.173304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.242053 (E_RNA) where: Base-Base interactions energy: -194.207 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.122 local terms energy: -115.913290 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -25.871 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -294.567434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.567434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.582350 (E_RNA) where: Base-Base interactions energy: -177.443 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.396 local terms energy: -116.742630 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -291.456438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.456438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.939239 (E_RNA) where: Base-Base interactions energy: -166.852 where: short stacking energy: -81.510 Base-Backbone interact. energy: -0.200 local terms energy: -124.886956 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -267.020255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.020255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.066838 (E_RNA) where: Base-Base interactions energy: -166.299 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.283 local terms energy: -100.485567 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -18.242 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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -269.694865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.694865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.016025 (E_RNA) where: Base-Base interactions energy: -164.034 where: short stacking energy: -69.825 Base-Backbone interact. energy: 0.417 local terms energy: -106.399062 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -248.518693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.518693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.939570 (E_RNA) where: Base-Base interactions energy: -154.258 where: short stacking energy: -70.189 Base-Backbone interact. energy: 0.208 local terms energy: -94.889283 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -14.664 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -431.710988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.710988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.019831 (E_RNA) where: Base-Base interactions energy: -296.229 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.319 local terms energy: -135.471646 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -378.255238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.255238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.642288 (E_RNA) where: Base-Base interactions energy: -245.156 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.744 local terms energy: -132.742260 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -403.128298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.128298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.494691 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -114.178 Base-Backbone interact. energy: -0.266 local terms energy: -135.864257 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -315.001704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.001704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.217216 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.178 local terms energy: -119.594191 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -306.022538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.022538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.077537 (E_RNA) where: Base-Base interactions energy: -180.269 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.139 local terms energy: -125.670099 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -290.124442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.124442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.168929 (E_RNA) where: Base-Base interactions energy: -175.914 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.443 local terms energy: -113.811485 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -294.926309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.926309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.244603 (E_RNA) where: Base-Base interactions energy: -191.295 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.840 local terms energy: -103.109420 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -23.528 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: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -271.026730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.026730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.310586 (E_RNA) where: Base-Base interactions energy: -162.066 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.482 local terms energy: -108.762296 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -19.188 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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -256.720975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.720975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.796865 (E_RNA) where: Base-Base interactions energy: -154.856 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.167 local terms energy: -101.774173 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -258.941582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.941582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.153815 (E_RNA) where: Base-Base interactions energy: -152.007 where: short stacking energy: -69.329 Base-Backbone interact. energy: 1.521 local terms energy: -108.668523 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -16.274 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -428.461684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.461684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.559202 (E_RNA) where: Base-Base interactions energy: -288.359 where: short stacking energy: -114.294 Base-Backbone interact. energy: -1.191 local terms energy: -139.009715 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -387.983034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.983034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.047356 (E_RNA) where: Base-Base interactions energy: -249.010 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.133 local terms energy: -138.904208 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -38.360 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: 30 Temperature: 1.000000 Total energy: -412.928638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.928638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.180939 (E_RNA) where: Base-Base interactions energy: -275.380 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.934 local terms energy: -136.866521 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.549 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -334.266257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.266257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.494140 (E_RNA) where: Base-Base interactions energy: -203.017 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.223 local terms energy: -131.254778 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -35.960 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: 30 Temperature: 1.100000 Total energy: -295.501342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.501342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.514409 (E_RNA) where: Base-Base interactions energy: -182.402 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.199 local terms energy: -112.913113 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -305.639602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.639602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.926496 (E_RNA) where: Base-Base interactions energy: -186.365 where: short stacking energy: -98.919 Base-Backbone interact. energy: -0.176 local terms energy: -119.385017 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -28.192 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: 30 Temperature: 1.200000 Total energy: -278.271068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.271068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.399306 (E_RNA) where: Base-Base interactions energy: -166.784 where: short stacking energy: -84.077 Base-Backbone interact. energy: -0.116 local terms energy: -111.499367 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -24.994 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: 30 Temperature: 1.250000 Total energy: -261.109660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.109660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.203578 (E_RNA) where: Base-Base interactions energy: -161.989 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.623 local terms energy: -98.591618 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -270.173874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.173874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.809834 (E_RNA) where: Base-Base interactions energy: -161.592 where: short stacking energy: -86.907 Base-Backbone interact. energy: -0.005 local terms energy: -109.213396 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -245.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.615179 (E_RNA) where: Base-Base interactions energy: -143.387 where: short stacking energy: -63.940 Base-Backbone interact. energy: 2.561 local terms energy: -104.789762 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -424.190450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.190450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.459087 (E_RNA) where: Base-Base interactions energy: -289.997 where: short stacking energy: -117.621 Base-Backbone interact. energy: -1.155 local terms energy: -133.306892 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -377.479461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.479461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.711734 (E_RNA) where: Base-Base interactions energy: -236.209 where: short stacking energy: -108.940 Base-Backbone interact. energy: -0.404 local terms energy: -141.098697 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -31.379 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -385.510529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.510529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.595881 (E_RNA) where: Base-Base interactions energy: -261.428 where: short stacking energy: -110.933 Base-Backbone interact. energy: -1.425 local terms energy: -122.742703 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -34.059 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: 31 Temperature: 1.050000 Total energy: -313.873291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.873291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.083101 (E_RNA) where: Base-Base interactions energy: -187.295 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.475 local terms energy: -126.313416 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -27.433 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: 31 Temperature: 1.100000 Total energy: -310.724598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.724598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.770806 (E_RNA) where: Base-Base interactions energy: -188.444 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.375 local terms energy: -121.951928 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -274.810629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.810629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.879694 (E_RNA) where: Base-Base interactions energy: -166.881 where: short stacking energy: -73.974 Base-Backbone interact. energy: -0.811 local terms energy: -107.187978 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -273.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.236397 (E_RNA) where: Base-Base interactions energy: -170.211 where: short stacking energy: -82.522 Base-Backbone interact. energy: -0.206 local terms energy: -102.819835 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -285.161493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.161493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.935657 (E_RNA) where: Base-Base interactions energy: -188.560 where: short stacking energy: -80.109 Base-Backbone interact. energy: 0.074 local terms energy: -97.449899 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -12.306 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -268.861851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.861851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.993868 (E_RNA) where: Base-Base interactions energy: -163.894 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.599 local terms energy: -104.500279 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -260.508425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.508425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.718887 (E_RNA) where: Base-Base interactions energy: -166.289 where: short stacking energy: -76.181 Base-Backbone interact. energy: 0.126 local terms energy: -94.555757 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -428.755398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.755398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.798569 (E_RNA) where: Base-Base interactions energy: -296.078 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.714 local terms energy: -132.005962 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -37.273 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -374.191130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.191130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570927 (E_RNA) where: Base-Base interactions energy: -247.973 where: short stacking energy: -126.001 Base-Backbone interact. energy: -0.379 local terms energy: -126.218943 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -32.240 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -384.171284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.171284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.263371 (E_RNA) where: Base-Base interactions energy: -253.003 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.267 local terms energy: -130.993442 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -34.061 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: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -317.226859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.226859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.310711 (E_RNA) where: Base-Base interactions energy: -186.889 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.449 local terms energy: -129.973003 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -31.769 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: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -284.659634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.659634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.908295 (E_RNA) where: Base-Base interactions energy: -169.216 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.298 local terms energy: -115.393581 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -292.558001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.558001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.842621 (E_RNA) where: Base-Base interactions energy: -179.500 where: short stacking energy: -89.918 Base-Backbone interact. energy: -0.356 local terms energy: -112.986757 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -27.835 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -295.050683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.050683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.298209 (E_RNA) where: Base-Base interactions energy: -185.441 where: short stacking energy: -96.022 Base-Backbone interact. energy: 1.060 local terms energy: -110.916554 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -272.987260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.987260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.479960 (E_RNA) where: Base-Base interactions energy: -168.327 where: short stacking energy: -76.308 Base-Backbone interact. energy: -0.009 local terms energy: -105.143648 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -266.704332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.704332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.940491 (E_RNA) where: Base-Base interactions energy: -167.004 where: short stacking energy: -80.438 Base-Backbone interact. energy: -0.026 local terms energy: -99.910881 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -244.369582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.369582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.461412 (E_RNA) where: Base-Base interactions energy: -150.201 where: short stacking energy: -61.006 Base-Backbone interact. energy: 1.844 local terms energy: -96.104411 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -17.066 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: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -432.357191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.357191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.469878 (E_RNA) where: Base-Base interactions energy: -303.044 where: short stacking energy: -117.043 Base-Backbone interact. energy: 0.280 local terms energy: -129.705032 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -33.854 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -390.430762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.430762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.448955 (E_RNA) where: Base-Base interactions energy: -258.429 where: short stacking energy: -112.344 Base-Backbone interact. energy: -1.264 local terms energy: -130.755309 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -370.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.358506 (E_RNA) where: Base-Base interactions energy: -244.060 where: short stacking energy: -114.160 Base-Backbone interact. energy: -0.237 local terms energy: -126.061830 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -306.555205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.555205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.633008 (E_RNA) where: Base-Base interactions energy: -180.866 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.251 local terms energy: -125.516005 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -298.349109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.349109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.466651 (E_RNA) where: Base-Base interactions energy: -180.692 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.175 local terms energy: -117.599623 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -24.217 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -278.912591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.446879 (E_RNA) where: Base-Base interactions energy: -174.929 where: short stacking energy: -64.350 Base-Backbone interact. energy: -1.367 local terms energy: -103.150493 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -293.517542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.517542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.671605 (E_RNA) where: Base-Base interactions energy: -193.833 where: short stacking energy: -95.656 Base-Backbone interact. energy: 0.226 local terms energy: -100.065025 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -265.291978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.291978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.109011 (E_RNA) where: Base-Base interactions energy: -157.200 where: short stacking energy: -73.843 Base-Backbone interact. energy: -1.175 local terms energy: -107.733647 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -262.130365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.130365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.482624 (E_RNA) where: Base-Base interactions energy: -162.444 where: short stacking energy: -76.657 Base-Backbone interact. energy: -0.786 local terms energy: -99.252566 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -21.408 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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -253.625227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.625227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.931569 (E_RNA) where: Base-Base interactions energy: -152.306 where: short stacking energy: -70.110 Base-Backbone interact. energy: 0.316 local terms energy: -101.941817 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -422.037020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.037020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.113418 (E_RNA) where: Base-Base interactions energy: -285.199 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.414 local terms energy: -136.500784 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -35.125 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -430.497826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.497826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.845899 (E_RNA) where: Base-Base interactions energy: -293.367 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.525 local terms energy: -136.954678 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -39.321 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -360.474354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.639320 (E_RNA) where: Base-Base interactions energy: -230.016 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.469 local terms energy: -130.154329 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -310.465818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.465818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.747230 (E_RNA) where: Base-Base interactions energy: -191.175 where: short stacking energy: -104.219 Base-Backbone interact. energy: -0.201 local terms energy: -119.371872 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -307.595818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.595818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.087179 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -108.182 Base-Backbone interact. energy: -0.680 local terms energy: -113.978288 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -29.308 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -309.985813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.985813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.196306 (E_RNA) where: Base-Base interactions energy: -194.768 where: short stacking energy: -90.564 Base-Backbone interact. energy: 0.246 local terms energy: -115.674712 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -304.734602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.734602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.188416 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -74.774 Base-Backbone interact. energy: -2.069 local terms energy: -110.416243 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -18.449 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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -285.957374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.957374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.151345 (E_RNA) where: Base-Base interactions energy: -180.130 where: short stacking energy: -88.981 Base-Backbone interact. energy: 1.259 local terms energy: -107.280355 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -20.251 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -268.454150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.454150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.621316 (E_RNA) where: Base-Base interactions energy: -155.677 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.266 local terms energy: -112.678632 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -251.002627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.002627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.145924 (E_RNA) where: Base-Base interactions energy: -149.084 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.140 local terms energy: -101.922253 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -422.232106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.232106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.461993 (E_RNA) where: Base-Base interactions energy: -283.999 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.248 local terms energy: -138.214885 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -36.012 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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -430.073377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.073377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.311178 (E_RNA) where: Base-Base interactions energy: -289.756 where: short stacking energy: -111.780 Base-Backbone interact. energy: -0.582 local terms energy: -139.973815 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -376.096722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.096722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.279631 (E_RNA) where: Base-Base interactions energy: -246.312 where: short stacking energy: -113.600 Base-Backbone interact. energy: -1.177 local terms energy: -128.790637 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -316.864745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.864745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.034364 (E_RNA) where: Base-Base interactions energy: -184.497 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.145 local terms energy: -132.391823 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -307.115785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.115785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.147376 (E_RNA) where: Base-Base interactions energy: -181.364 where: short stacking energy: -89.368 Base-Backbone interact. energy: 0.022 local terms energy: -125.804853 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -328.444031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.444031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.500776 (E_RNA) where: Base-Base interactions energy: -205.715 where: short stacking energy: -90.085 Base-Backbone interact. energy: -0.306 local terms energy: -122.479818 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -284.826344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.826344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.117330 (E_RNA) where: Base-Base interactions energy: -168.827 where: short stacking energy: -83.111 Base-Backbone interact. energy: -1.706 local terms energy: -114.584510 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -272.737496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.737496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.756516 (E_RNA) where: Base-Base interactions energy: -175.539 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.469 local terms energy: -96.748495 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -269.656020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.656020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.994058 (E_RNA) where: Base-Base interactions energy: -170.355 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.440 local terms energy: -99.198716 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -262.317058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.317058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.763973 (E_RNA) where: Base-Base interactions energy: -162.894 where: short stacking energy: -75.688 Base-Backbone interact. energy: -0.341 local terms energy: -99.529264 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -428.188389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.188389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.237322 (E_RNA) where: Base-Base interactions energy: -288.645 where: short stacking energy: -114.161 Base-Backbone interact. energy: -0.702 local terms energy: -138.889830 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -41.999 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -415.117251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.117251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.141063 (E_RNA) where: Base-Base interactions energy: -281.295 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.162 local terms energy: -133.683930 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -361.892593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.892593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.892593 (E_RNA) where: Base-Base interactions energy: -237.419 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.582 local terms energy: -123.891326 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -28.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -306.900197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.900197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.131631 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.291 local terms energy: -114.999359 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -21.479 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -312.465924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.465924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.723094 (E_RNA) where: Base-Base interactions energy: -196.518 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.095 local terms energy: -116.110386 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -289.287014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.287014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.320272 (E_RNA) where: Base-Base interactions energy: -182.437 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.538 local terms energy: -106.344847 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -296.433641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.433641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.581053 (E_RNA) where: Base-Base interactions energy: -185.821 where: short stacking energy: -83.637 Base-Backbone interact. energy: 0.095 local terms energy: -110.854531 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -27.708 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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -282.692509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.692509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.911665 (E_RNA) where: Base-Base interactions energy: -174.918 where: short stacking energy: -86.099 Base-Backbone interact. energy: 0.519 local terms energy: -108.512053 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -260.347285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.347285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.413533 (E_RNA) where: Base-Base interactions energy: -152.261 where: short stacking energy: -64.261 Base-Backbone interact. energy: 1.359 local terms energy: -109.511571 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -247.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.834935 (E_RNA) where: Base-Base interactions energy: -154.283 where: short stacking energy: -65.351 Base-Backbone interact. energy: -0.370 local terms energy: -93.182664 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -428.077534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.077534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.179836 (E_RNA) where: Base-Base interactions energy: -287.372 where: short stacking energy: -126.341 Base-Backbone interact. energy: -0.425 local terms energy: -140.382313 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -412.883728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.883728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.501042 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.188 local terms energy: -145.534967 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.326 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: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -357.502864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.502864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.626362 (E_RNA) where: Base-Base interactions energy: -221.589 where: short stacking energy: -98.974 Base-Backbone interact. energy: -0.217 local terms energy: -135.820521 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -35.551 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: 37 Temperature: 1.050000 Total energy: -337.650695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.650695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.854650 (E_RNA) where: Base-Base interactions energy: -204.372 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.394 local terms energy: -133.087766 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -306.784627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.784627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.943057 (E_RNA) where: Base-Base interactions energy: -188.809 where: short stacking energy: -102.742 Base-Backbone interact. energy: -0.093 local terms energy: -118.041374 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -289.990508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.990508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.439315 (E_RNA) where: Base-Base interactions energy: -166.460 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.292 local terms energy: -123.687236 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -27.111 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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -278.304849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.304849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.786282 (E_RNA) where: Base-Base interactions energy: -171.595 where: short stacking energy: -82.265 Base-Backbone interact. energy: -0.366 local terms energy: -106.825650 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -18.632 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -284.185634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.185634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.728766 (E_RNA) where: Base-Base interactions energy: -178.365 where: short stacking energy: -80.168 Base-Backbone interact. energy: 0.041 local terms energy: -106.404461 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -21.735 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: 37 Temperature: 1.300000 Total energy: -259.167216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.167216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.209849 (E_RNA) where: Base-Base interactions energy: -161.386 where: short stacking energy: -68.081 Base-Backbone interact. energy: -0.332 local terms energy: -97.491863 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -13.720 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: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -270.726541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.726541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.922045 (E_RNA) where: Base-Base interactions energy: -167.775 where: short stacking energy: -68.332 Base-Backbone interact. energy: -1.352 local terms energy: -101.794204 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -419.579133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.579133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.667927 (E_RNA) where: Base-Base interactions energy: -287.392 where: short stacking energy: -125.514 Base-Backbone interact. energy: -0.577 local terms energy: -131.698649 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.346 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -418.921014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.921014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.364578 (E_RNA) where: Base-Base interactions energy: -284.285 where: short stacking energy: -103.391 Base-Backbone interact. energy: -1.066 local terms energy: -134.014099 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -345.076871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.076871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.121947 (E_RNA) where: Base-Base interactions energy: -209.529 where: short stacking energy: -100.684 Base-Backbone interact. energy: 1.704 local terms energy: -137.297869 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -358.862916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.862916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.877861 (E_RNA) where: Base-Base interactions energy: -231.855 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.188 local terms energy: -126.834643 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -28.164 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -296.910208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.910208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.385930 (E_RNA) where: Base-Base interactions energy: -186.897 where: short stacking energy: -88.502 Base-Backbone interact. energy: -0.213 local terms energy: -111.275982 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -275.431728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.431728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.461692 (E_RNA) where: Base-Base interactions energy: -182.106 where: short stacking energy: -82.244 Base-Backbone interact. energy: 1.610 local terms energy: -94.965073 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -18.725 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -303.108158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.108158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.389116 (E_RNA) where: Base-Base interactions energy: -190.882 where: short stacking energy: -91.199 Base-Backbone interact. energy: 0.671 local terms energy: -113.178046 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -21.585 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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -262.548035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.548035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.200448 (E_RNA) where: Base-Base interactions energy: -156.019 where: short stacking energy: -72.278 Base-Backbone interact. energy: -1.289 local terms energy: -105.892960 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -19.285 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: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -268.858208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.858208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.875092 (E_RNA) where: Base-Base interactions energy: -156.741 where: short stacking energy: -71.106 Base-Backbone interact. energy: -0.438 local terms energy: -111.696101 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -256.467529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.467529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.080364 (E_RNA) where: Base-Base interactions energy: -157.265 where: short stacking energy: -80.213 Base-Backbone interact. energy: 0.411 local terms energy: -100.226793 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -429.558907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.558907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.015077 (E_RNA) where: Base-Base interactions energy: -292.103 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.437 local terms energy: -137.474980 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -39.851 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -420.194658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.194658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.259528 (E_RNA) where: Base-Base interactions energy: -283.750 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.247 local terms energy: -136.262843 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.723 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: 39 Temperature: 1.000000 Total energy: -351.083633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.083633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.142159 (E_RNA) where: Base-Base interactions energy: -230.205 where: short stacking energy: -118.705 Base-Backbone interact. energy: 0.158 local terms energy: -121.095916 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -30.393 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -357.703094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.703094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.786432 (E_RNA) where: Base-Base interactions energy: -222.689 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.100 local terms energy: -134.997109 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -29.059 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -305.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.799794 (E_RNA) where: Base-Base interactions energy: -184.113 where: short stacking energy: -94.775 Base-Backbone interact. energy: -1.444 local terms energy: -120.243102 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -23.862 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -300.488020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.488020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.670542 (E_RNA) where: Base-Base interactions energy: -195.322 where: short stacking energy: -95.418 Base-Backbone interact. energy: -0.056 local terms energy: -105.292880 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -25.745 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -289.093608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.093608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.975658 (E_RNA) where: Base-Base interactions energy: -174.752 where: short stacking energy: -88.647 Base-Backbone interact. energy: -1.250 local terms energy: -113.973827 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -24.412 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: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -282.214953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.214953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.627033 (E_RNA) where: Base-Base interactions energy: -178.107 where: short stacking energy: -88.044 Base-Backbone interact. energy: 0.291 local terms energy: -104.811438 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -18.865 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: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -263.404742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.404742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.549698 (E_RNA) where: Base-Base interactions energy: -154.067 where: short stacking energy: -68.637 Base-Backbone interact. energy: 0.190 local terms energy: -109.672340 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -269.739342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.739342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.815141 (E_RNA) where: Base-Base interactions energy: -167.986 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.262 local terms energy: -101.567661 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -431.209637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.209637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.278850 (E_RNA) where: Base-Base interactions energy: -284.790 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.123 local terms energy: -146.365869 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -42.295 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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -413.712997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.712997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.808919 (E_RNA) where: Base-Base interactions energy: -275.075 where: short stacking energy: -118.850 Base-Backbone interact. energy: 0.509 local terms energy: -139.242889 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -370.351713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.351713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.563764 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.112 local terms energy: -129.917872 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.030 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: 40 Temperature: 1.050000 Total energy: -330.491483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.491483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.567372 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -84.601 Base-Backbone interact. energy: -0.237 local terms energy: -127.204290 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -28.681 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -288.675292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.675292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.784775 (E_RNA) where: Base-Base interactions energy: -180.041 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.413 local terms energy: -108.330800 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -307.862627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.862627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.041638 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -90.861 Base-Backbone interact. energy: 1.009 local terms energy: -113.425032 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -21.299 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: 40 Temperature: 1.200000 Total energy: -307.559272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.559272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.119632 (E_RNA) where: Base-Base interactions energy: -199.965 where: short stacking energy: -90.569 Base-Backbone interact. energy: -0.859 local terms energy: -107.295077 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -285.865900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.865900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.927225 (E_RNA) where: Base-Base interactions energy: -164.627 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.490 local terms energy: -120.809708 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -19.846 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -254.908728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.908728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.747833 (E_RNA) where: Base-Base interactions energy: -168.703 where: short stacking energy: -69.578 Base-Backbone interact. energy: -0.760 local terms energy: -86.285498 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -246.325210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.325210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.527216 (E_RNA) where: Base-Base interactions energy: -155.399 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.900 local terms energy: -90.228281 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -9.700 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -430.055441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.055441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.165596 (E_RNA) where: Base-Base interactions energy: -287.981 where: short stacking energy: -114.427 Base-Backbone interact. energy: 0.206 local terms energy: -142.391429 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -377.976661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.976661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.024736 (E_RNA) where: Base-Base interactions energy: -240.299 where: short stacking energy: -108.581 Base-Backbone interact. energy: -1.305 local terms energy: -136.420590 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -33.929 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: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -396.746173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.746173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.830601 (E_RNA) where: Base-Base interactions energy: -261.394 where: short stacking energy: -116.759 Base-Backbone interact. energy: 1.482 local terms energy: -136.918996 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -318.878979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.878979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.942821 (E_RNA) where: Base-Base interactions energy: -192.717 where: short stacking energy: -106.261 Base-Backbone interact. energy: -0.373 local terms energy: -125.852302 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -305.668574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.668574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.899722 (E_RNA) where: Base-Base interactions energy: -183.678 where: short stacking energy: -88.664 Base-Backbone interact. energy: 0.114 local terms energy: -122.336309 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -300.747973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.747973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.862753 (E_RNA) where: Base-Base interactions energy: -181.778 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.362 local terms energy: -118.723360 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -296.624204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.624204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.823391 (E_RNA) where: Base-Base interactions energy: -179.040 where: short stacking energy: -92.727 Base-Backbone interact. energy: -1.078 local terms energy: -116.704750 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -28.084 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -252.638842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.638842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.205568 (E_RNA) where: Base-Base interactions energy: -168.821 where: short stacking energy: -76.391 Base-Backbone interact. energy: 3.527 local terms energy: -87.911084 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -2.370 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -260.221538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.221538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.347505 (E_RNA) where: Base-Base interactions energy: -151.045 where: short stacking energy: -67.000 Base-Backbone interact. energy: -0.389 local terms energy: -108.913571 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -254.344949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.344949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.566603 (E_RNA) where: Base-Base interactions energy: -143.195 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.193 local terms energy: -111.178471 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -18.386 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -423.127836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.127836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.795558 (E_RNA) where: Base-Base interactions energy: -285.820 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.797 local terms energy: -137.178955 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -384.728174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.728174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.820489 (E_RNA) where: Base-Base interactions energy: -243.037 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.003 local terms energy: -141.780684 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -31.962 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: 42 Temperature: 1.000000 Total energy: -393.442345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.442345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.592045 (E_RNA) where: Base-Base interactions energy: -276.074 where: short stacking energy: -111.883 Base-Backbone interact. energy: -0.432 local terms energy: -117.086466 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -28.992 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -322.631163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.631163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.714250 (E_RNA) where: Base-Base interactions energy: -187.920 where: short stacking energy: -90.721 Base-Backbone interact. energy: -0.899 local terms energy: -133.895962 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -30.212 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -337.192496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.192496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221281 (E_RNA) where: Base-Base interactions energy: -212.519 where: short stacking energy: -90.165 Base-Backbone interact. energy: -0.542 local terms energy: -124.159592 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -291.430978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.430978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.646819 (E_RNA) where: Base-Base interactions energy: -174.646 where: short stacking energy: -92.557 Base-Backbone interact. energy: -1.271 local terms energy: -115.729949 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -285.974950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.974950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.396992 (E_RNA) where: Base-Base interactions energy: -169.078 where: short stacking energy: -82.481 Base-Backbone interact. energy: -0.363 local terms energy: -116.956531 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -240.731645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.731645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.920357 (E_RNA) where: Base-Base interactions energy: -140.417 where: short stacking energy: -61.509 Base-Backbone interact. energy: 0.250 local terms energy: -100.753286 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -261.525350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.525350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.008529 (E_RNA) where: Base-Base interactions energy: -152.919 where: short stacking energy: -71.932 Base-Backbone interact. energy: -0.158 local terms energy: -108.931274 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -251.203072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.203072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.239607 (E_RNA) where: Base-Base interactions energy: -154.972 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.667 local terms energy: -95.601198 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -14.204 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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -430.315078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.315078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.468480 (E_RNA) where: Base-Base interactions energy: -287.467 where: short stacking energy: -120.686 Base-Backbone interact. energy: 0.208 local terms energy: -143.209711 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.573 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -417.054339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.054339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.156423 (E_RNA) where: Base-Base interactions energy: -278.743 where: short stacking energy: -128.742 Base-Backbone interact. energy: -1.393 local terms energy: -137.020537 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -359.857906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.857906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.687959 (E_RNA) where: Base-Base interactions energy: -229.955 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.045 local terms energy: -130.687470 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -33.760 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -388.635932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.635932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761850 (E_RNA) where: Base-Base interactions energy: -255.276 where: short stacking energy: -109.118 Base-Backbone interact. energy: -0.343 local terms energy: -133.142054 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -33.715 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -304.824605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.824605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.077661 (E_RNA) where: Base-Base interactions energy: -194.880 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.047 local terms energy: -110.151220 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -20.821 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -305.253219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.414932 (E_RNA) where: Base-Base interactions energy: -181.633 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.083 local terms energy: -123.698466 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -290.701137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.701137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.728597 (E_RNA) where: Base-Base interactions energy: -193.486 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.845 local terms energy: -96.397310 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -22.830 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -292.003560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.003560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.081572 (E_RNA) where: Base-Base interactions energy: -175.113 where: short stacking energy: -89.693 Base-Backbone interact. energy: 0.421 local terms energy: -117.389673 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -28.574 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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -277.835702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.835702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.449031 (E_RNA) where: Base-Base interactions energy: -167.518 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.966 local terms energy: -109.965030 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -242.628674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.628674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.967497 (E_RNA) where: Base-Base interactions energy: -152.298 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.205 local terms energy: -90.464828 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -422.421834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.421834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.837985 (E_RNA) where: Base-Base interactions energy: -294.570 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.621 local terms energy: -127.646820 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -414.702802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.702802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.729818 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.209 local terms energy: -130.006868 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -408.867814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.867814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.899193 (E_RNA) where: Base-Base interactions energy: -270.072 where: short stacking energy: -112.696 Base-Backbone interact. energy: 0.093 local terms energy: -138.920250 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -368.821313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.821313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.379701 (E_RNA) where: Base-Base interactions energy: -236.408 where: short stacking energy: -102.876 Base-Backbone interact. energy: -0.311 local terms energy: -132.660930 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -307.892605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.892605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.035693 (E_RNA) where: Base-Base interactions energy: -182.196 where: short stacking energy: -99.789 Base-Backbone interact. energy: -0.129 local terms energy: -125.710221 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -28.004 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -305.924950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.924950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.924950 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -94.301 Base-Backbone interact. energy: 1.838 local terms energy: -115.228181 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -288.487798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.487798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.736573 (E_RNA) where: Base-Base interactions energy: -175.231 where: short stacking energy: -86.117 Base-Backbone interact. energy: -1.156 local terms energy: -112.348893 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -28.306 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -315.274912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.274912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.407646 (E_RNA) where: Base-Base interactions energy: -206.331 where: short stacking energy: -104.249 Base-Backbone interact. energy: 1.044 local terms energy: -110.120537 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -272.307606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.307606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.447796 (E_RNA) where: Base-Base interactions energy: -165.971 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.359 local terms energy: -106.117497 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -17.821 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -248.392761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.392761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.410894 (E_RNA) where: Base-Base interactions energy: -152.255 where: short stacking energy: -67.234 Base-Backbone interact. energy: 0.785 local terms energy: -96.940954 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -13.218 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -428.499127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.499127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.640395 (E_RNA) where: Base-Base interactions energy: -300.704 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.969 local terms energy: -126.967345 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -433.837758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.837758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.014728 (E_RNA) where: Base-Base interactions energy: -284.323 where: short stacking energy: -129.760 Base-Backbone interact. energy: -0.487 local terms energy: -149.204766 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -396.720033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.720033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.749453 (E_RNA) where: Base-Base interactions energy: -262.849 where: short stacking energy: -110.842 Base-Backbone interact. energy: -0.512 local terms energy: -133.389064 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -349.077368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.077368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.229936 (E_RNA) where: Base-Base interactions energy: -229.550 where: short stacking energy: -103.184 Base-Backbone interact. energy: -0.716 local terms energy: -118.964464 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -290.669424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.669424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.744290 (E_RNA) where: Base-Base interactions energy: -176.647 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.204 local terms energy: -113.893333 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -20.782 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -304.573343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.573343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.645919 (E_RNA) where: Base-Base interactions energy: -175.029 where: short stacking energy: -82.975 Base-Backbone interact. energy: -0.995 local terms energy: -128.621670 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -23.302 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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -288.843924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.843924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.657233 (E_RNA) where: Base-Base interactions energy: -175.539 where: short stacking energy: -74.811 Base-Backbone interact. energy: -0.504 local terms energy: -113.614171 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -284.976852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.976852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.977503 (E_RNA) where: Base-Base interactions energy: -175.966 where: short stacking energy: -78.863 Base-Backbone interact. energy: -0.473 local terms energy: -108.538773 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -274.400035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.400035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.660613 (E_RNA) where: Base-Base interactions energy: -168.623 where: short stacking energy: -80.757 Base-Backbone interact. energy: -1.156 local terms energy: -104.881622 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -21.362 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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -267.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.132837 (E_RNA) where: Base-Base interactions energy: -169.716 where: short stacking energy: -75.724 Base-Backbone interact. energy: -0.485 local terms energy: -97.931715 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -447.470494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.470494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.657723 (E_RNA) where: Base-Base interactions energy: -301.334 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.137 local terms energy: -146.186305 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -414.811955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.811955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.897274 (E_RNA) where: Base-Base interactions energy: -272.699 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.453 local terms energy: -141.745599 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -390.687981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.751930 (E_RNA) where: Base-Base interactions energy: -263.393 where: short stacking energy: -105.851 Base-Backbone interact. energy: -0.848 local terms energy: -126.511116 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -341.965328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.965328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.972266 (E_RNA) where: Base-Base interactions energy: -216.488 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.159 local terms energy: -125.325391 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -27.906 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -315.314112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.314112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.515210 (E_RNA) where: Base-Base interactions energy: -197.238 where: short stacking energy: -111.225 Base-Backbone interact. energy: 1.559 local terms energy: -119.836232 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -27.136 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: 46 Temperature: 1.150000 Total energy: -298.021553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.021553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.034761 (E_RNA) where: Base-Base interactions energy: -182.767 where: short stacking energy: -100.245 Base-Backbone interact. energy: -0.335 local terms energy: -114.932955 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -297.164233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.164233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.386285 (E_RNA) where: Base-Base interactions energy: -180.666 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.403 local terms energy: -116.317227 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -277.630974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.630974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.775848 (E_RNA) where: Base-Base interactions energy: -170.726 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.207 local terms energy: -106.842816 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -23.667 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -268.114160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.114160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.511951 (E_RNA) where: Base-Base interactions energy: -157.733 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.139 local terms energy: -110.640421 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -246.340648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.340648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.507306 (E_RNA) where: Base-Base interactions energy: -153.369 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.553 local terms energy: -92.585468 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -9.571 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -448.786600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.786600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.155865 (E_RNA) where: Base-Base interactions energy: -303.495 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.015 local terms energy: -145.645645 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -391.480961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.480961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677952 (E_RNA) where: Base-Base interactions energy: -241.829 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.082 local terms energy: -149.766517 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -37.120 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -393.603616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.603616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.616717 (E_RNA) where: Base-Base interactions energy: -259.795 where: short stacking energy: -98.904 Base-Backbone interact. energy: -0.625 local terms energy: -133.196939 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -328.054933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.054933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.151216 (E_RNA) where: Base-Base interactions energy: -205.230 where: short stacking energy: -112.933 Base-Backbone interact. energy: -0.239 local terms energy: -122.682191 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -30.735 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -337.557459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.557459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.589724 (E_RNA) where: Base-Base interactions energy: -218.921 where: short stacking energy: -94.415 Base-Backbone interact. energy: -1.217 local terms energy: -117.451955 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -24.999 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -286.924850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.924850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.154035 (E_RNA) where: Base-Base interactions energy: -173.822 where: short stacking energy: -83.338 Base-Backbone interact. energy: -0.501 local terms energy: -112.831091 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -23.136 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: 47 Temperature: 1.200000 Total energy: -304.614623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.614623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.708708 (E_RNA) where: Base-Base interactions energy: -186.053 where: short stacking energy: -94.108 Base-Backbone interact. energy: 0.503 local terms energy: -119.158687 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -263.365684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.864763 (E_RNA) where: Base-Base interactions energy: -163.134 where: short stacking energy: -76.945 Base-Backbone interact. energy: -0.707 local terms energy: -100.023445 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -16.199 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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -276.528139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.528139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.649362 (E_RNA) where: Base-Base interactions energy: -169.070 where: short stacking energy: -80.103 Base-Backbone interact. energy: -0.250 local terms energy: -107.329459 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -22.083 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -269.103300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.103300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.227413 (E_RNA) where: Base-Base interactions energy: -166.279 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.095 local terms energy: -102.853019 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -444.594524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.594524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.895571 (E_RNA) where: Base-Base interactions energy: -299.073 where: short stacking energy: -130.665 Base-Backbone interact. energy: -0.253 local terms energy: -145.569192 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -385.015453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.015453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.257295 (E_RNA) where: Base-Base interactions energy: -257.547 where: short stacking energy: -107.014 Base-Backbone interact. energy: 0.568 local terms energy: -128.278365 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -389.835020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.835020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492576 (E_RNA) where: Base-Base interactions energy: -270.407 where: short stacking energy: -112.423 Base-Backbone interact. energy: -1.452 local terms energy: -118.633826 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -318.429278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.429278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.504038 (E_RNA) where: Base-Base interactions energy: -191.706 where: short stacking energy: -105.754 Base-Backbone interact. energy: 0.539 local terms energy: -127.337341 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -299.111331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.111331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.351265 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -96.080 Base-Backbone interact. energy: -0.132 local terms energy: -121.004525 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -25.506 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: 48 Temperature: 1.150000 Total energy: -340.165742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.165742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.283326 (E_RNA) where: Base-Base interactions energy: -221.310 where: short stacking energy: -103.020 Base-Backbone interact. energy: 1.088 local terms energy: -120.061768 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -27.724 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: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -280.374101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.374101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.679388 (E_RNA) where: Base-Base interactions energy: -186.349 where: short stacking energy: -99.016 Base-Backbone interact. energy: -0.017 local terms energy: -94.313395 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -288.255386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.255386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.375994 (E_RNA) where: Base-Base interactions energy: -179.238 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.008 local terms energy: -109.130215 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -257.860989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.860989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.251499 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -71.461 Base-Backbone interact. energy: -0.186 local terms energy: -101.768294 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -11.028 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: 48 Temperature: 1.350000 Total energy: -259.660092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.660092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.383586 (E_RNA) where: Base-Base interactions energy: -155.130 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.954 local terms energy: -104.299683 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -448.295430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.295430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.774753 (E_RNA) where: Base-Base interactions energy: -298.738 where: short stacking energy: -128.127 Base-Backbone interact. energy: -0.533 local terms energy: -149.503128 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -41.605 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -416.995113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.995113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.094543 (E_RNA) where: Base-Base interactions energy: -271.753 where: short stacking energy: -111.776 Base-Backbone interact. energy: -1.456 local terms energy: -143.885903 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -389.136140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.136140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.366639 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -106.726 Base-Backbone interact. energy: 0.229 local terms energy: -139.727563 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -38.990 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -323.141240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.141240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.309911 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.925 local terms energy: -118.959097 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -25.410 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: 49 Temperature: 1.100000 Total energy: -296.034254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.034254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.068853 (E_RNA) where: Base-Base interactions energy: -174.751 where: short stacking energy: -86.994 Base-Backbone interact. energy: -0.303 local terms energy: -121.014600 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -22.337 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: 49 Temperature: 1.150000 Total energy: -335.205883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.205883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.468555 (E_RNA) where: Base-Base interactions energy: -220.970 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.454 local terms energy: -114.044469 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -263.771556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.771556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.986965 (E_RNA) where: Base-Base interactions energy: -164.713 where: short stacking energy: -74.911 Base-Backbone interact. energy: -0.385 local terms energy: -98.888508 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -275.523044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.523044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.641826 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.800 local terms energy: -106.153595 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -251.293063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.293063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.372755 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.031 local terms energy: -93.905156 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -242.639481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.639481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.979093 (E_RNA) where: Base-Base interactions energy: -154.271 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.658 local terms energy: -88.049578 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -454.569089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.569089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.570002 (E_RNA) where: Base-Base interactions energy: -300.415 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.010 local terms energy: -154.145506 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -43.737 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -412.762372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.762372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.985589 (E_RNA) where: Base-Base interactions energy: -278.856 where: short stacking energy: -113.870 Base-Backbone interact. energy: 0.150 local terms energy: -134.279613 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -29.832 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -400.493809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.493809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.675212 (E_RNA) where: Base-Base interactions energy: -261.057 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.130 local terms energy: -139.488019 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -326.475790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.475790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.549965 (E_RNA) where: Base-Base interactions energy: -211.608 where: short stacking energy: -94.630 Base-Backbone interact. energy: -1.288 local terms energy: -113.653379 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -22.902 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: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -349.753893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.753893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.942575 (E_RNA) where: Base-Base interactions energy: -225.136 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.298 local terms energy: -124.508848 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -30.855 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -287.674935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.674935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.827528 (E_RNA) where: Base-Base interactions energy: -171.741 where: short stacking energy: -81.507 Base-Backbone interact. energy: -0.225 local terms energy: -115.862349 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -307.043909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.043909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.276691 (E_RNA) where: Base-Base interactions energy: -191.056 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.406 local terms energy: -115.813977 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -291.174638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.174638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.574668 (E_RNA) where: Base-Base interactions energy: -183.126 where: short stacking energy: -90.913 Base-Backbone interact. energy: 1.567 local terms energy: -110.015706 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -266.692332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.692332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.019084 (E_RNA) where: Base-Base interactions energy: -160.659 where: short stacking energy: -73.702 Base-Backbone interact. energy: 0.988 local terms energy: -107.347356 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -261.096669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.096669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.196676 (E_RNA) where: Base-Base interactions energy: -162.297 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.412 local terms energy: -98.488127 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -445.174690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.174690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.187057 (E_RNA) where: Base-Base interactions energy: -302.431 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.601 local terms energy: -142.155655 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -43.003 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: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -402.175304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.175304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.201800 (E_RNA) where: Base-Base interactions energy: -272.626 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.633 local terms energy: -128.942891 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -408.058556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.058556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.105335 (E_RNA) where: Base-Base interactions energy: -285.839 where: short stacking energy: -112.458 Base-Backbone interact. energy: -0.767 local terms energy: -121.498603 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -346.334520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.334520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.502232 (E_RNA) where: Base-Base interactions energy: -225.889 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.378 local terms energy: -120.235348 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -312.865660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.865660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.007392 (E_RNA) where: Base-Base interactions energy: -190.065 where: short stacking energy: -95.771 Base-Backbone interact. energy: 0.609 local terms energy: -123.551637 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -25.644 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -305.960800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.960800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.491915 (E_RNA) where: Base-Base interactions energy: -177.435 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.327 local terms energy: -128.729577 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -285.550431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.550431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.734318 (E_RNA) where: Base-Base interactions energy: -177.605 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.887 local terms energy: -107.242586 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -270.919271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.919271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.102997 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -88.732 Base-Backbone interact. energy: -0.221 local terms energy: -101.114409 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -22.345 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -279.766414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.766414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.061065 (E_RNA) where: Base-Base interactions energy: -167.009 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.289 local terms energy: -112.762991 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -238.317635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.317635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.098488 (E_RNA) where: Base-Base interactions energy: -151.600 where: short stacking energy: -50.854 Base-Backbone interact. energy: 0.227 local terms energy: -87.725696 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -447.270914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.270914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.300775 (E_RNA) where: Base-Base interactions energy: -298.713 where: short stacking energy: -131.558 Base-Backbone interact. energy: 0.836 local terms energy: -149.424246 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -404.368406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.368406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.542720 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.579 local terms energy: -142.536402 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -420.665341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.665341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.822753 (E_RNA) where: Base-Base interactions energy: -288.571 where: short stacking energy: -122.582 Base-Backbone interact. energy: 0.020 local terms energy: -132.272311 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -37.852 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -351.248328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.248328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.251957 (E_RNA) where: Base-Base interactions energy: -228.755 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.115 local terms energy: -122.381065 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -335.785382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.785382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.833466 (E_RNA) where: Base-Base interactions energy: -217.473 where: short stacking energy: -92.351 Base-Backbone interact. energy: -1.116 local terms energy: -117.243862 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -25.033 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -310.266840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.266840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.884810 (E_RNA) where: Base-Base interactions energy: -192.304 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.232 local terms energy: -118.348842 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -31.318 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -272.786588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.786588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.150449 (E_RNA) where: Base-Base interactions energy: -166.614 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.630 local terms energy: -105.905965 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -295.680974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.680974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.891659 (E_RNA) where: Base-Base interactions energy: -180.299 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.271 local terms energy: -115.321623 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -275.321174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.321174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.961329 (E_RNA) where: Base-Base interactions energy: -172.177 where: short stacking energy: -85.652 Base-Backbone interact. energy: -0.088 local terms energy: -103.696601 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -23.047 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: 52 Temperature: 1.350000 Total energy: -237.406542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.406542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.545049 (E_RNA) where: Base-Base interactions energy: -153.831 where: short stacking energy: -62.710 Base-Backbone interact. energy: 4.184 local terms energy: -87.897365 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -13.104 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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -447.315149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.315149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.545270 (E_RNA) where: Base-Base interactions energy: -293.457 where: short stacking energy: -127.950 Base-Backbone interact. energy: -0.063 local terms energy: -154.024835 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -397.100944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.100944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.126740 (E_RNA) where: Base-Base interactions energy: -265.057 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.263 local terms energy: -131.806148 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -426.639535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.639535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.867823 (E_RNA) where: Base-Base interactions energy: -299.199 where: short stacking energy: -119.481 Base-Backbone interact. energy: -1.654 local terms energy: -126.015079 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -35.831 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -388.370303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.370303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.404888 (E_RNA) where: Base-Base interactions energy: -251.996 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.564 local terms energy: -135.844842 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -32.016 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: 53 Temperature: 1.100000 Total energy: -345.535188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.535188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.615628 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.981 local terms energy: -113.931244 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -29.471 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -293.112982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.112982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.195360 (E_RNA) where: Base-Base interactions energy: -175.842 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.194 local terms energy: -117.159103 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -288.388034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.388034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.491495 (E_RNA) where: Base-Base interactions energy: -183.439 where: short stacking energy: -87.207 Base-Backbone interact. energy: -0.318 local terms energy: -104.734422 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -270.424043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.424043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.961770 (E_RNA) where: Base-Base interactions energy: -170.412 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.223 local terms energy: -100.326951 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -269.723012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.723012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.951205 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -77.174 Base-Backbone interact. energy: -0.239 local terms energy: -113.100092 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -261.745837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.745837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.812472 (E_RNA) where: Base-Base interactions energy: -167.776 where: short stacking energy: -68.123 Base-Backbone interact. energy: 0.750 local terms energy: -94.786292 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -457.362840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.362840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.557570 (E_RNA) where: Base-Base interactions energy: -313.723 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.111 local terms energy: -143.723441 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -406.106545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.106545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.573935 (E_RNA) where: Base-Base interactions energy: -271.623 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.149 local terms energy: -134.801757 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -38.883 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: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -412.853865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.853865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.062931 (E_RNA) where: Base-Base interactions energy: -278.827 where: short stacking energy: -108.088 Base-Backbone interact. energy: -0.534 local terms energy: -133.702321 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -37.274 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: 54 Temperature: 1.050000 Total energy: -377.492473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.492473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.528181 (E_RNA) where: Base-Base interactions energy: -263.117 where: short stacking energy: -107.851 Base-Backbone interact. energy: -0.050 local terms energy: -114.360779 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -24.990 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: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -297.998993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.998993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.125745 (E_RNA) where: Base-Base interactions energy: -181.340 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.273 local terms energy: -116.512441 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -26.780 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: 54 Temperature: 1.150000 Total energy: -330.926359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.926359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.035189 (E_RNA) where: Base-Base interactions energy: -209.000 where: short stacking energy: -89.286 Base-Backbone interact. energy: 0.629 local terms energy: -122.664114 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -25.154 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -291.895265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.895265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.449927 (E_RNA) where: Base-Base interactions energy: -175.844 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.801 local terms energy: -115.804479 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -258.469956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.469956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.644951 (E_RNA) where: Base-Base interactions energy: -150.402 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.380 local terms energy: -107.862850 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -16.516 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: 54 Temperature: 1.300000 Total energy: -272.757341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.757341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.918256 (E_RNA) where: Base-Base interactions energy: -160.206 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.240 local terms energy: -112.471903 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -22.101 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -253.036003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.036003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.194545 (E_RNA) where: Base-Base interactions energy: -157.325 where: short stacking energy: -66.412 Base-Backbone interact. energy: -0.208 local terms energy: -95.661179 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -16.534 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -444.736419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.736419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.785677 (E_RNA) where: Base-Base interactions energy: -299.097 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.021 local terms energy: -145.667598 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -40.536 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -405.908208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.908208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.966471 (E_RNA) where: Base-Base interactions energy: -260.611 where: short stacking energy: -118.687 Base-Backbone interact. energy: 0.957 local terms energy: -146.313060 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -421.327384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.327384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.371115 (E_RNA) where: Base-Base interactions energy: -287.368 where: short stacking energy: -113.734 Base-Backbone interact. energy: -0.549 local terms energy: -133.454144 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -301.999030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.999030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.190357 (E_RNA) where: Base-Base interactions energy: -185.165 where: short stacking energy: -92.073 Base-Backbone interact. energy: -0.976 local terms energy: -116.049053 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -21.890 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -347.795181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.892463 (E_RNA) where: Base-Base interactions energy: -237.013 where: short stacking energy: -88.675 Base-Backbone interact. energy: -0.235 local terms energy: -110.644598 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -23.561 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: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -286.094453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.094453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.181214 (E_RNA) where: Base-Base interactions energy: -172.704 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.528 local terms energy: -112.949353 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -327.233482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.233482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.282865 (E_RNA) where: Base-Base interactions energy: -222.776 where: short stacking energy: -97.454 Base-Backbone interact. energy: -0.075 local terms energy: -104.432025 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -276.945981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.945981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.991964 (E_RNA) where: Base-Base interactions energy: -177.458 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.039 local terms energy: -99.494025 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -281.081258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.081258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.523823 (E_RNA) where: Base-Base interactions energy: -170.998 where: short stacking energy: -91.105 Base-Backbone interact. energy: 2.964 local terms energy: -113.489534 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -261.952060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.952060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.557754 (E_RNA) where: Base-Base interactions energy: -168.938 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.179 local terms energy: -93.440275 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -452.624206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.624206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.992566 (E_RNA) where: Base-Base interactions energy: -307.303 where: short stacking energy: -130.456 Base-Backbone interact. energy: 1.714 local terms energy: -147.403509 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -43.850 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: 56 Temperature: 0.950000 Total energy: -404.413485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.413485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.632204 (E_RNA) where: Base-Base interactions energy: -260.657 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.713 local terms energy: -143.262021 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -416.741737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.741737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.837268 (E_RNA) where: Base-Base interactions energy: -288.583 where: short stacking energy: -122.485 Base-Backbone interact. energy: 0.046 local terms energy: -128.300225 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -37.056 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -314.771459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.771459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.916754 (E_RNA) where: Base-Base interactions energy: -192.319 where: short stacking energy: -96.733 Base-Backbone interact. energy: 0.748 local terms energy: -123.344938 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -33.888 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -361.232473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.232473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.390447 (E_RNA) where: Base-Base interactions energy: -247.429 where: short stacking energy: -102.994 Base-Backbone interact. energy: 4.402 local terms energy: -118.363709 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -25.980 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: 56 Temperature: 1.150000 Total energy: -303.701947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.701947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.753088 (E_RNA) where: Base-Base interactions energy: -180.052 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.176 local terms energy: -123.524989 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -290.986962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.986962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.241045 (E_RNA) where: Base-Base interactions energy: -167.368 where: short stacking energy: -82.050 Base-Backbone interact. energy: -0.397 local terms energy: -123.475927 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -26.385 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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -306.567800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.567800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.648967 (E_RNA) where: Base-Base interactions energy: -196.414 where: short stacking energy: -81.735 Base-Backbone interact. energy: -0.343 local terms energy: -109.891545 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -300.279591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.279591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.331991 (E_RNA) where: Base-Base interactions energy: -189.315 where: short stacking energy: -85.918 Base-Backbone interact. energy: -0.144 local terms energy: -110.872243 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -249.797201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.797201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.391487 (E_RNA) where: Base-Base interactions energy: -151.113 where: short stacking energy: -72.535 Base-Backbone interact. energy: -0.135 local terms energy: -99.143346 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -445.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484917 (E_RNA) where: Base-Base interactions energy: -292.218 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.053 local terms energy: -153.213760 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -413.763691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.763691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.864863 (E_RNA) where: Base-Base interactions energy: -284.639 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.261 local terms energy: -128.964561 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -388.283182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.283182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.418938 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.356 local terms energy: -123.766510 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -36.288 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: 57 Temperature: 1.050000 Total energy: -393.311873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.311873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.484869 (E_RNA) where: Base-Base interactions energy: -265.113 where: short stacking energy: -109.483 Base-Backbone interact. energy: -1.747 local terms energy: -126.625325 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -25.333 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: 57 Temperature: 1.100000 Total energy: -325.624397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.624397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.654215 (E_RNA) where: Base-Base interactions energy: -198.366 where: short stacking energy: -101.603 Base-Backbone interact. energy: -0.285 local terms energy: -127.002775 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -31.565 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -310.938210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.938210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.950431 (E_RNA) where: Base-Base interactions energy: -180.146 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.201 local terms energy: -130.603198 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -25.790 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: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -278.599450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.599450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.683961 (E_RNA) where: Base-Base interactions energy: -171.369 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.934 local terms energy: -106.381401 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -278.116534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.116534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523252 (E_RNA) where: Base-Base interactions energy: -169.448 where: short stacking energy: -81.537 Base-Backbone interact. energy: -0.250 local terms energy: -108.825331 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -20.849 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -260.716674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.716674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.721389 (E_RNA) where: Base-Base interactions energy: -161.180 where: short stacking energy: -73.017 Base-Backbone interact. energy: 1.984 local terms energy: -101.525405 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -19.116 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -245.445459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.445459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.903165 (E_RNA) where: Base-Base interactions energy: -152.308 where: short stacking energy: -61.793 Base-Backbone interact. energy: 0.558 local terms energy: -94.153203 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -453.320603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.320603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.855432 (E_RNA) where: Base-Base interactions energy: -302.151 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.469 local terms energy: -151.235109 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -43.026 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -433.329089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.329089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.329089 (E_RNA) where: Base-Base interactions energy: -285.749 where: short stacking energy: -123.821 Base-Backbone interact. energy: -2.249 local terms energy: -145.331591 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -36.775 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: 58 Temperature: 1.000000 Total energy: -398.670557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.670557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.702690 (E_RNA) where: Base-Base interactions energy: -264.360 where: short stacking energy: -107.595 Base-Backbone interact. energy: -0.822 local terms energy: -133.521207 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -32.244 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -379.462900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667483 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -104.060 Base-Backbone interact. energy: -0.544 local terms energy: -132.652238 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -318.027543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.027543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.259133 (E_RNA) where: Base-Base interactions energy: -219.446 where: short stacking energy: -98.351 Base-Backbone interact. energy: 1.557 local terms energy: -100.370087 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -283.053412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.053412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.211055 (E_RNA) where: Base-Base interactions energy: -172.785 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.196 local terms energy: -110.230092 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -22.720 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -310.075785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.075785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.313991 (E_RNA) where: Base-Base interactions energy: -177.803 where: short stacking energy: -86.780 Base-Backbone interact. energy: -0.717 local terms energy: -131.793891 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -294.778121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.778121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.007961 (E_RNA) where: Base-Base interactions energy: -180.253 where: short stacking energy: -87.817 Base-Backbone interact. energy: -0.152 local terms energy: -114.603588 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -266.815004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.815004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.933565 (E_RNA) where: Base-Base interactions energy: -165.036 where: short stacking energy: -75.682 Base-Backbone interact. energy: -0.247 local terms energy: -101.650783 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -257.111595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.111595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.563918 (E_RNA) where: Base-Base interactions energy: -146.324 where: short stacking energy: -66.373 Base-Backbone interact. energy: -1.238 local terms energy: -110.001322 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -445.869769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.869769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.118704 (E_RNA) where: Base-Base interactions energy: -298.987 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.004 local terms energy: -147.127661 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -425.982460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.982460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.193700 (E_RNA) where: Base-Base interactions energy: -289.030 where: short stacking energy: -121.531 Base-Backbone interact. energy: -0.216 local terms energy: -136.947817 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -34.104 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -420.190202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.190202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.221590 (E_RNA) where: Base-Base interactions energy: -289.765 where: short stacking energy: -119.787 Base-Backbone interact. energy: 0.031 local terms energy: -130.487855 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -36.609 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -385.357611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.357611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.650238 (E_RNA) where: Base-Base interactions energy: -259.057 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.211 local terms energy: -126.381898 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -36.182 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: 59 Temperature: 1.100000 Total energy: -364.605937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.605937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.711530 (E_RNA) where: Base-Base interactions energy: -237.862 where: short stacking energy: -95.334 Base-Backbone interact. energy: -1.064 local terms energy: -125.786167 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -31.948 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -277.951564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.951564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.584537 (E_RNA) where: Base-Base interactions energy: -166.059 where: short stacking energy: -85.360 Base-Backbone interact. energy: -0.316 local terms energy: -112.209682 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -293.225696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.225696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.445866 (E_RNA) where: Base-Base interactions energy: -190.067 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.261 local terms energy: -103.117714 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -276.988619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.988619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.391145 (E_RNA) where: Base-Base interactions energy: -176.081 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.330 local terms energy: -100.979556 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -16.149 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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -279.218780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.218780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.412671 (E_RNA) where: Base-Base interactions energy: -181.913 where: short stacking energy: -91.464 Base-Backbone interact. energy: 0.481 local terms energy: -97.981454 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -254.799475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.799475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.340250 (E_RNA) where: Base-Base interactions energy: -157.673 where: short stacking energy: -65.581 Base-Backbone interact. energy: 0.436 local terms energy: -98.103664 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -445.022166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.022166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.330091 (E_RNA) where: Base-Base interactions energy: -298.296 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.241 local terms energy: -146.793977 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -42.604 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -432.750440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.750440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.909219 (E_RNA) where: Base-Base interactions energy: -293.282 where: short stacking energy: -114.091 Base-Backbone interact. energy: 2.598 local terms energy: -142.226099 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -36.195 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -416.037211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.037211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.082236 (E_RNA) where: Base-Base interactions energy: -278.356 where: short stacking energy: -119.969 Base-Backbone interact. energy: 0.263 local terms energy: -137.990148 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -387.696521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.146929 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.459 local terms energy: -124.041603 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -38.536 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: 60 Temperature: 1.100000 Total energy: -280.669646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.669646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.977643 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -82.252 Base-Backbone interact. energy: 0.379 local terms energy: -111.360019 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -284.991825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.991825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.108724 (E_RNA) where: Base-Base interactions energy: -187.151 where: short stacking energy: -88.431 Base-Backbone interact. energy: 2.837 local terms energy: -100.794344 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -22.397 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: 60 Temperature: 1.200000 Total energy: -288.297525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.297525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.865874 (E_RNA) where: Base-Base interactions energy: -172.101 where: short stacking energy: -83.242 Base-Backbone interact. energy: -1.619 local terms energy: -115.145972 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -281.463951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.463951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485349 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -79.454 Base-Backbone interact. energy: -1.025 local terms energy: -108.807622 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -249.206023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.206023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.316592 (E_RNA) where: Base-Base interactions energy: -152.190 where: short stacking energy: -63.784 Base-Backbone interact. energy: 0.665 local terms energy: -97.791949 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -11.701 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -248.063083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.063083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.540367 (E_RNA) where: Base-Base interactions energy: -159.480 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.892 local terms energy: -88.168867 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -14.069 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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -441.530293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.530293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.612831 (E_RNA) where: Base-Base interactions energy: -297.780 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.087 local terms energy: -143.746296 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -36.916 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: 61 Temperature: 0.950000 Total energy: -437.960846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.960846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.013807 (E_RNA) where: Base-Base interactions energy: -308.236 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.547 local terms energy: -129.229896 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -33.750 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -406.055075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.055075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.398683 (E_RNA) where: Base-Base interactions energy: -275.090 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.497 local terms energy: -130.811265 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -391.062125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.062125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.295791 (E_RNA) where: Base-Base interactions energy: -258.203 where: short stacking energy: -119.810 Base-Backbone interact. energy: 0.053 local terms energy: -133.146125 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -35.416 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -293.544891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.544891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.592641 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -89.092 Base-Backbone interact. energy: -0.100 local terms energy: -110.016541 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -21.115 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -284.066586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.066586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.218721 (E_RNA) where: Base-Base interactions energy: -169.515 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.244 local terms energy: -114.459726 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -19.096 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -295.002120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.002120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.417498 (E_RNA) where: Base-Base interactions energy: -174.890 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.208 local terms energy: -120.319723 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -264.796279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.796279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.113555 (E_RNA) where: Base-Base interactions energy: -156.704 where: short stacking energy: -77.003 Base-Backbone interact. energy: -0.199 local terms energy: -108.210859 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -22.505 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: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -271.805840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.805840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.939608 (E_RNA) where: Base-Base interactions energy: -174.806 where: short stacking energy: -89.324 Base-Backbone interact. energy: 3.619 local terms energy: -100.752475 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -246.939124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.939124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.113743 (E_RNA) where: Base-Base interactions energy: -143.947 where: short stacking energy: -70.976 Base-Backbone interact. energy: -0.057 local terms energy: -103.109698 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -446.040984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.040984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131159 (E_RNA) where: Base-Base interactions energy: -308.100 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.130 local terms energy: -137.900944 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -426.160776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.160776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.160776 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -120.485 Base-Backbone interact. energy: -0.160 local terms energy: -124.150464 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -33.867 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -405.719791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.719791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.854692 (E_RNA) where: Base-Base interactions energy: -271.837 where: short stacking energy: -113.085 Base-Backbone interact. energy: -0.525 local terms energy: -133.493005 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -36.085 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -406.269599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.269599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.430487 (E_RNA) where: Base-Base interactions energy: -276.226 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.493 local terms energy: -129.711333 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -37.965 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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -303.778359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.778359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.924125 (E_RNA) where: Base-Base interactions energy: -193.363 where: short stacking energy: -96.942 Base-Backbone interact. energy: 0.958 local terms energy: -111.519292 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -23.222 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -311.493616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.493616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.877703 (E_RNA) where: Base-Base interactions energy: -190.139 where: short stacking energy: -89.607 Base-Backbone interact. energy: -1.541 local terms energy: -120.198161 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -23.174 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -297.251528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.251528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.306706 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -93.033 Base-Backbone interact. energy: 0.204 local terms energy: -111.251943 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -259.896896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.896896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.221809 (E_RNA) where: Base-Base interactions energy: -153.800 where: short stacking energy: -73.113 Base-Backbone interact. energy: 0.557 local terms energy: -106.978835 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -17.493 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: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -294.218171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.218171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.226867 (E_RNA) where: Base-Base interactions energy: -174.723 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.399 local terms energy: -119.104873 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -21.423 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -255.765516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.765516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.137580 (E_RNA) where: Base-Base interactions energy: -163.226 where: short stacking energy: -71.104 Base-Backbone interact. energy: -1.039 local terms energy: -91.872014 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -444.795108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.795108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.813233 (E_RNA) where: Base-Base interactions energy: -296.144 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.117 local terms energy: -148.552696 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -413.855158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.855158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.121583 (E_RNA) where: Base-Base interactions energy: -273.571 where: short stacking energy: -117.950 Base-Backbone interact. energy: 0.817 local terms energy: -141.367781 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -407.803345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.803345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.917029 (E_RNA) where: Base-Base interactions energy: -279.957 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.362 local terms energy: -127.598053 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -31.458 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -384.543451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.723193 (E_RNA) where: Base-Base interactions energy: -253.034 where: short stacking energy: -111.416 Base-Backbone interact. energy: -1.078 local terms energy: -130.610739 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -310.755549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.755549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.757965 (E_RNA) where: Base-Base interactions energy: -190.592 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.469 local terms energy: -119.696189 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -27.470 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -298.112980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.112980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.541620 (E_RNA) where: Base-Base interactions energy: -176.434 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.075 local terms energy: -122.033093 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -27.747 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -279.230588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.230588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.282109 (E_RNA) where: Base-Base interactions energy: -176.942 where: short stacking energy: -84.136 Base-Backbone interact. energy: -0.254 local terms energy: -102.086849 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -264.826855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.826855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.950837 (E_RNA) where: Base-Base interactions energy: -151.952 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.455 local terms energy: -112.543877 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -251.318821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.318821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.568498 (E_RNA) where: Base-Base interactions energy: -145.585 where: short stacking energy: -70.635 Base-Backbone interact. energy: -0.373 local terms energy: -105.610420 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -8.683 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: 63 Temperature: 1.350000 Total energy: -261.346646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.346646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.681050 (E_RNA) where: Base-Base interactions energy: -162.276 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.175 local terms energy: -99.230842 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -16.010 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -445.764608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.764608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.983181 (E_RNA) where: Base-Base interactions energy: -295.505 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.033 local terms energy: -150.444969 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -42.886 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -418.534515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.534515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.756066 (E_RNA) where: Base-Base interactions energy: -275.475 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.966 local terms energy: -142.314390 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -37.344 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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -431.031886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.031886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.215807 (E_RNA) where: Base-Base interactions energy: -300.048 where: short stacking energy: -106.595 Base-Backbone interact. energy: -0.240 local terms energy: -130.928206 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -32.861 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -374.964664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.964664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.147439 (E_RNA) where: Base-Base interactions energy: -247.468 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.241 local terms energy: -127.438852 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -291.234441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.234441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.351564 (E_RNA) where: Base-Base interactions energy: -180.812 where: short stacking energy: -95.737 Base-Backbone interact. energy: 0.291 local terms energy: -110.830684 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -292.592238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.592238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.731683 (E_RNA) where: Base-Base interactions energy: -177.855 where: short stacking energy: -92.056 Base-Backbone interact. energy: 0.519 local terms energy: -115.395723 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -24.092 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: 64 Temperature: 1.200000 Total energy: -281.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.241929 (E_RNA) where: Base-Base interactions energy: -169.379 where: short stacking energy: -86.728 Base-Backbone interact. energy: 0.545 local terms energy: -112.407953 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -26.494 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -265.628877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.628877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.700784 (E_RNA) where: Base-Base interactions energy: -162.684 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.225 local terms energy: -102.791916 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -275.647721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.647721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.844460 (E_RNA) where: Base-Base interactions energy: -176.565 where: short stacking energy: -75.406 Base-Backbone interact. energy: -0.249 local terms energy: -99.030518 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -22.287 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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -248.571829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.571829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.287643 (E_RNA) where: Base-Base interactions energy: -154.749 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.518 local terms energy: -94.020773 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -444.895067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.895067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.339109 (E_RNA) where: Base-Base interactions energy: -299.606 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.018 local terms energy: -145.715414 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -435.152565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.152565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.554069 (E_RNA) where: Base-Base interactions energy: -306.036 where: short stacking energy: -115.710 Base-Backbone interact. energy: 0.776 local terms energy: -130.294758 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -415.329723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.329723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.330888 (E_RNA) where: Base-Base interactions energy: -282.429 where: short stacking energy: -109.143 Base-Backbone interact. energy: 0.044 local terms energy: -132.946554 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -392.727761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.727761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.763726 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -102.154 Base-Backbone interact. energy: 0.445 local terms energy: -139.154639 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -290.195084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.195084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.311261 (E_RNA) where: Base-Base interactions energy: -180.782 where: short stacking energy: -84.237 Base-Backbone interact. energy: -0.116 local terms energy: -109.413179 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -19.405 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: 65 Temperature: 1.150000 Total energy: -272.708837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.708837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.838674 (E_RNA) where: Base-Base interactions energy: -159.384 where: short stacking energy: -72.887 Base-Backbone interact. energy: 0.109 local terms energy: -113.563746 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -302.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.822113 (E_RNA) where: Base-Base interactions energy: -192.626 where: short stacking energy: -93.212 Base-Backbone interact. energy: -0.529 local terms energy: -109.666706 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -250.178899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.178899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.347229 (E_RNA) where: Base-Base interactions energy: -156.042 where: short stacking energy: -64.389 Base-Backbone interact. energy: -0.489 local terms energy: -93.816428 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -275.331957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.331957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.559654 (E_RNA) where: Base-Base interactions energy: -158.482 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.287 local terms energy: -116.790140 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -238.989312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.989312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.171694 (E_RNA) where: Base-Base interactions energy: -146.859 where: short stacking energy: -66.589 Base-Backbone interact. energy: -0.178 local terms energy: -94.135182 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -441.963149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.963149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.006580 (E_RNA) where: Base-Base interactions energy: -296.813 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.208 local terms energy: -144.985087 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -449.385443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.385443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.385443 (E_RNA) where: Base-Base interactions energy: -300.347 where: short stacking energy: -127.949 Base-Backbone interact. energy: 0.590 local terms energy: -149.627984 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -40.620 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: 66 Temperature: 1.000000 Total energy: -395.549808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.549808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.797681 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.147 local terms energy: -127.948282 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -395.576248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.576248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.576248 (E_RNA) where: Base-Base interactions energy: -264.801 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.263 local terms energy: -130.512653 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -298.733792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.733792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.790010 (E_RNA) where: Base-Base interactions energy: -178.714 where: short stacking energy: -93.000 Base-Backbone interact. energy: -0.075 local terms energy: -120.001134 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -29.039 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: 66 Temperature: 1.150000 Total energy: -299.862235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.862235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.064009 (E_RNA) where: Base-Base interactions energy: -178.840 where: short stacking energy: -87.376 Base-Backbone interact. energy: -0.082 local terms energy: -121.141215 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -27.851 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -295.426633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.426633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.566226 (E_RNA) where: Base-Base interactions energy: -178.372 where: short stacking energy: -88.406 Base-Backbone interact. energy: -0.638 local terms energy: -116.556019 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -278.575817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.575817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.719056 (E_RNA) where: Base-Base interactions energy: -171.777 where: short stacking energy: -87.819 Base-Backbone interact. energy: 0.434 local terms energy: -107.376512 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -26.026 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -267.027887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.027887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.242079 (E_RNA) where: Base-Base interactions energy: -162.026 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.434 local terms energy: -104.782554 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -250.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.515233 (E_RNA) where: Base-Base interactions energy: -144.034 where: short stacking energy: -58.617 Base-Backbone interact. energy: -0.415 local terms energy: -106.066558 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -16.149 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: 67 Temperature: 0.900000 Total energy: -435.816804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.816804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.971383 (E_RNA) where: Base-Base interactions energy: -304.482 where: short stacking energy: -116.408 Base-Backbone interact. energy: 0.099 local terms energy: -131.588377 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -404.532829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.532829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.039714 (E_RNA) where: Base-Base interactions energy: -265.154 where: short stacking energy: -116.793 Base-Backbone interact. energy: 0.207 local terms energy: -140.093165 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -422.349515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.349515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.436947 (E_RNA) where: Base-Base interactions energy: -282.299 where: short stacking energy: -127.315 Base-Backbone interact. energy: -0.463 local terms energy: -139.675298 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -42.967 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: 67 Temperature: 1.050000 Total energy: -403.961996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.961996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.318696 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.751 local terms energy: -119.042285 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -295.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.781983 (E_RNA) where: Base-Base interactions energy: -183.921 where: short stacking energy: -88.379 Base-Backbone interact. energy: -1.474 local terms energy: -110.386929 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -25.381 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: 67 Temperature: 1.150000 Total energy: -285.548773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.548773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.748224 (E_RNA) where: Base-Base interactions energy: -178.361 where: short stacking energy: -79.754 Base-Backbone interact. energy: -0.416 local terms energy: -106.971252 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -296.242966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.242966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.274962 (E_RNA) where: Base-Base interactions energy: -175.509 where: short stacking energy: -87.374 Base-Backbone interact. energy: -0.088 local terms energy: -120.678051 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -277.192754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.192754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.379167 (E_RNA) where: Base-Base interactions energy: -155.792 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.234 local terms energy: -121.353391 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -272.214339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.214339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.509291 (E_RNA) where: Base-Base interactions energy: -167.730 where: short stacking energy: -63.224 Base-Backbone interact. energy: -0.123 local terms energy: -104.656536 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -279.224908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.224908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.234316 (E_RNA) where: Base-Base interactions energy: -183.016 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.220 local terms energy: -95.998041 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -27.739 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -438.535501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.535501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.593625 (E_RNA) where: Base-Base interactions energy: -310.997 where: short stacking energy: -125.202 Base-Backbone interact. energy: 0.425 local terms energy: -128.021194 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -35.408 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: 68 Temperature: 0.950000 Total energy: -391.556131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.556131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.039998 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -114.192 Base-Backbone interact. energy: -0.217 local terms energy: -134.286245 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -31.071 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -399.545403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.545403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.778926 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.539 local terms energy: -132.370253 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -416.706453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.706453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867863 (E_RNA) where: Base-Base interactions energy: -284.070 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.085 local terms energy: -132.711994 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -37.840 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -310.384871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.384871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.548979 (E_RNA) where: Base-Base interactions energy: -195.657 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.260 local terms energy: -114.631754 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -291.879099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.879099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.632095 (E_RNA) where: Base-Base interactions energy: -181.684 where: short stacking energy: -95.117 Base-Backbone interact. energy: -0.399 local terms energy: -110.549571 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -28.354 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -282.525760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.525760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.590400 (E_RNA) where: Base-Base interactions energy: -172.699 where: short stacking energy: -80.400 Base-Backbone interact. energy: -0.069 local terms energy: -109.822791 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -16.554 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -270.867957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.867957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.156595 (E_RNA) where: Base-Base interactions energy: -164.733 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.365 local terms energy: -106.059074 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -18.332 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -264.019308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.019308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.641649 (E_RNA) where: Base-Base interactions energy: -166.208 where: short stacking energy: -72.221 Base-Backbone interact. energy: 1.303 local terms energy: -99.737336 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -17.168 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -256.451734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.451734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.551377 (E_RNA) where: Base-Base interactions energy: -154.618 where: short stacking energy: -72.156 Base-Backbone interact. energy: -0.327 local terms energy: -101.606703 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -439.332606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.332606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.522698 (E_RNA) where: Base-Base interactions energy: -299.543 where: short stacking energy: -120.175 Base-Backbone interact. energy: -0.429 local terms energy: -139.550963 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -409.510904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.510904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.541795 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -121.422 Base-Backbone interact. energy: -0.067 local terms energy: -142.288032 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -37.812 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -412.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.813451 (E_RNA) where: Base-Base interactions energy: -282.217 where: short stacking energy: -121.902 Base-Backbone interact. energy: -0.587 local terms energy: -130.009287 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -37.432 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -413.501140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.501140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.650874 (E_RNA) where: Base-Base interactions energy: -280.264 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.029 local terms energy: -133.358532 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -41.829 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -355.997740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.997740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.246859 (E_RNA) where: Base-Base interactions energy: -226.313 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.401 local terms energy: -129.532778 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -312.705266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.705266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.727765 (E_RNA) where: Base-Base interactions energy: -191.719 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.093 local terms energy: -120.915489 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -30.336 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: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -283.547822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.547822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.679061 (E_RNA) where: Base-Base interactions energy: -169.355 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.614 local terms energy: -113.710710 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -20.043 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -274.053454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.053454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.327601 (E_RNA) where: Base-Base interactions energy: -170.378 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.993 local terms energy: -102.957241 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -251.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.227417 (E_RNA) where: Base-Base interactions energy: -156.508 where: short stacking energy: -64.356 Base-Backbone interact. energy: 0.271 local terms energy: -95.990744 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -253.907412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.907412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.346717 (E_RNA) where: Base-Base interactions energy: -164.331 where: short stacking energy: -73.759 Base-Backbone interact. energy: -0.257 local terms energy: -89.759042 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -430.559583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.559583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.002334 (E_RNA) where: Base-Base interactions energy: -297.616 where: short stacking energy: -122.664 Base-Backbone interact. energy: 1.785 local terms energy: -135.171733 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -34.401 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -416.370662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.370662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.631703 (E_RNA) where: Base-Base interactions energy: -286.566 where: short stacking energy: -126.554 Base-Backbone interact. energy: -0.178 local terms energy: -129.887810 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -38.505 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -395.369335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.369335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.528335 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.012 local terms energy: -131.917656 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -34.943 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -418.593644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.593644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.898143 (E_RNA) where: Base-Base interactions energy: -277.610 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.019 local terms energy: -141.269013 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -40.143 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -306.098790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.098790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.284737 (E_RNA) where: Base-Base interactions energy: -185.890 where: short stacking energy: -90.632 Base-Backbone interact. energy: 0.522 local terms energy: -120.916707 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -27.183 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -332.781465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.781465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.315503 (E_RNA) where: Base-Base interactions energy: -216.981 where: short stacking energy: -101.719 Base-Backbone interact. energy: -1.002 local terms energy: -115.332256 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -292.960173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.960173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.960173 (E_RNA) where: Base-Base interactions energy: -176.009 where: short stacking energy: -75.086 Base-Backbone interact. energy: 5.726 local terms energy: -122.677614 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -18.710 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: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -281.208702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.208702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.420413 (E_RNA) where: Base-Base interactions energy: -166.731 where: short stacking energy: -82.590 Base-Backbone interact. energy: -0.801 local terms energy: -113.888707 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -266.871429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.871429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.244787 (E_RNA) where: Base-Base interactions energy: -161.475 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.166 local terms energy: -105.603234 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -19.262 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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -274.382637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.382637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.603171 (E_RNA) where: Base-Base interactions energy: -168.326 where: short stacking energy: -78.298 Base-Backbone interact. energy: -1.126 local terms energy: -105.151450 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -22.694 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -436.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.220037 (E_RNA) where: Base-Base interactions energy: -304.694 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.253 local terms energy: -131.273778 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -416.061220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.061220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.207563 (E_RNA) where: Base-Base interactions energy: -278.190 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.567 local terms energy: -137.450999 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -402.462823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.462823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.462823 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -117.222 Base-Backbone interact. energy: 0.184 local terms energy: -138.242344 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -427.176923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.176923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.350439 (E_RNA) where: Base-Base interactions energy: -288.965 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.698 local terms energy: -137.687745 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -316.336956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.336956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.381598 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -102.370 Base-Backbone interact. energy: -0.286 local terms energy: -122.425243 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -26.200 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: 71 Temperature: 1.150000 Total energy: -291.678086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.678086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.753984 (E_RNA) where: Base-Base interactions energy: -180.305 where: short stacking energy: -83.119 Base-Backbone interact. energy: 0.983 local terms energy: -112.432558 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -21.501 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -280.904510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.904510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.459966 (E_RNA) where: Base-Base interactions energy: -180.064 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.042 local terms energy: -101.353628 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -294.469182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.469182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.948994 (E_RNA) where: Base-Base interactions energy: -171.876 where: short stacking energy: -81.159 Base-Backbone interact. energy: -0.225 local terms energy: -122.848443 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -260.489726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.489726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.518267 (E_RNA) where: Base-Base interactions energy: -160.346 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.023 local terms energy: -100.148881 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -258.616362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.616362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.780408 (E_RNA) where: Base-Base interactions energy: -151.069 where: short stacking energy: -65.308 Base-Backbone interact. energy: -1.148 local terms energy: -106.563444 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -439.749968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.749968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.000617 (E_RNA) where: Base-Base interactions energy: -307.126 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.919 local terms energy: -131.956519 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -413.228874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.228874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.871849 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.114 local terms energy: -136.155451 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -405.360328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.360328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.401718 (E_RNA) where: Base-Base interactions energy: -279.428 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.635 local terms energy: -125.338355 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -421.143111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.143111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.241263 (E_RNA) where: Base-Base interactions energy: -279.172 where: short stacking energy: -118.868 Base-Backbone interact. energy: -0.657 local terms energy: -141.411799 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -291.869521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.869521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.973559 (E_RNA) where: Base-Base interactions energy: -177.493 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.190 local terms energy: -114.290297 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -23.872 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: 72 Temperature: 1.150000 Total energy: -295.749775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.749775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.847199 (E_RNA) where: Base-Base interactions energy: -185.285 where: short stacking energy: -99.560 Base-Backbone interact. energy: 0.365 local terms energy: -110.927323 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -25.367 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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -284.800499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.800499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.885502 (E_RNA) where: Base-Base interactions energy: -173.068 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.561 local terms energy: -111.256310 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -276.335134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.335134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.572756 (E_RNA) where: Base-Base interactions energy: -174.481 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.148 local terms energy: -101.944028 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -273.335967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.335967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.469232 (E_RNA) where: Base-Base interactions energy: -171.063 where: short stacking energy: -74.592 Base-Backbone interact. energy: 0.794 local terms energy: -103.199723 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -259.920156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.920156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.286187 (E_RNA) where: Base-Base interactions energy: -156.724 where: short stacking energy: -69.460 Base-Backbone interact. energy: 2.781 local terms energy: -106.342911 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -15.717 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: 73 Temperature: 0.900000 Total energy: -431.573992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.573992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.622883 (E_RNA) where: Base-Base interactions energy: -294.983 where: short stacking energy: -111.963 Base-Backbone interact. energy: 0.409 local terms energy: -137.048886 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -30.617 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -413.944825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.944825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.152686 (E_RNA) where: Base-Base interactions energy: -275.798 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.569 local terms energy: -137.786284 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -35.506 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -411.460190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.460190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.478156 (E_RNA) where: Base-Base interactions energy: -276.127 where: short stacking energy: -118.642 Base-Backbone interact. energy: 0.810 local terms energy: -136.160610 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -35.339 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -418.794505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.794505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.915810 (E_RNA) where: Base-Base interactions energy: -282.478 where: short stacking energy: -128.721 Base-Backbone interact. energy: -0.060 local terms energy: -136.377698 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -296.475773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.475773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.667629 (E_RNA) where: Base-Base interactions energy: -187.021 where: short stacking energy: -90.386 Base-Backbone interact. energy: -0.275 local terms energy: -109.371464 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -25.575 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -298.557905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.557905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.671511 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -87.761 Base-Backbone interact. energy: -0.930 local terms energy: -121.757023 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -26.113 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: 73 Temperature: 1.200000 Total energy: -285.400818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.400818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.481706 (E_RNA) where: Base-Base interactions energy: -172.219 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.133 local terms energy: -113.129520 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -291.646174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.646174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.212538 (E_RNA) where: Base-Base interactions energy: -198.658 where: short stacking energy: -77.762 Base-Backbone interact. energy: -0.145 local terms energy: -93.409079 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -271.142027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.142027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.258436 (E_RNA) where: Base-Base interactions energy: -163.860 where: short stacking energy: -79.189 Base-Backbone interact. energy: -0.877 local terms energy: -106.520833 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -257.096105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.096105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.148533 (E_RNA) where: Base-Base interactions energy: -171.237 where: short stacking energy: -78.314 Base-Backbone interact. energy: 5.577 local terms energy: -91.488424 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -18.821 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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -430.566310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.566310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.566310 (E_RNA) where: Base-Base interactions energy: -293.983 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.401 local terms energy: -136.182094 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -32.955 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: 74 Temperature: 0.950000 Total energy: -401.703997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.703997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.729876 (E_RNA) where: Base-Base interactions energy: -256.976 where: short stacking energy: -108.096 Base-Backbone interact. energy: -0.167 local terms energy: -144.587283 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -40.956 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -432.044756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.044756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.088021 (E_RNA) where: Base-Base interactions energy: -291.421 where: short stacking energy: -131.212 Base-Backbone interact. energy: 0.128 local terms energy: -140.794977 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -400.624807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.624807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.136709 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -115.342 Base-Backbone interact. energy: 0.465 local terms energy: -131.384013 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -35.167 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -305.392256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.392256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.561808 (E_RNA) where: Base-Base interactions energy: -185.941 where: short stacking energy: -90.994 Base-Backbone interact. energy: -0.035 local terms energy: -119.585420 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -279.555383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.555383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.661538 (E_RNA) where: Base-Base interactions energy: -172.462 where: short stacking energy: -79.467 Base-Backbone interact. energy: 1.939 local terms energy: -109.138664 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -286.642083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.642083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.099410 (E_RNA) where: Base-Base interactions energy: -182.783 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.125 local terms energy: -104.191441 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -283.534940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.534940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.915529 (E_RNA) where: Base-Base interactions energy: -178.469 where: short stacking energy: -90.839 Base-Backbone interact. energy: 0.279 local terms energy: -105.725739 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -25.100 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -243.745303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.745303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.261860 (E_RNA) where: Base-Base interactions energy: -142.551 where: short stacking energy: -64.229 Base-Backbone interact. energy: -0.487 local terms energy: -101.223862 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -12.592 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -253.932451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.932451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.319837 (E_RNA) where: Base-Base interactions energy: -155.219 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.159 local terms energy: -98.941977 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -428.104399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.104399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.201303 (E_RNA) where: Base-Base interactions energy: -285.093 where: short stacking energy: -110.708 Base-Backbone interact. energy: 1.205 local terms energy: -144.312942 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -31.843 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -434.043546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.043546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.179402 (E_RNA) where: Base-Base interactions energy: -293.688 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.099 local terms energy: -140.393190 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -392.456085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.456085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.590527 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.197 local terms energy: -133.947136 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -32.593 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: 75 Temperature: 1.050000 Total energy: -406.387172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.387172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.758479 (E_RNA) where: Base-Base interactions energy: -280.315 where: short stacking energy: -120.569 Base-Backbone interact. energy: -0.496 local terms energy: -125.947112 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -309.584857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.584857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.070844 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.381 local terms energy: -125.478185 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -24.998 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -296.740142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.740142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.973807 (E_RNA) where: Base-Base interactions energy: -180.183 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.558 local terms energy: -116.233220 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -280.188972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.188972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.307725 (E_RNA) where: Base-Base interactions energy: -166.602 where: short stacking energy: -83.577 Base-Backbone interact. energy: 0.992 local terms energy: -114.697735 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -274.794111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.794111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.017746 (E_RNA) where: Base-Base interactions energy: -179.846 where: short stacking energy: -86.543 Base-Backbone interact. energy: 0.453 local terms energy: -95.624822 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -254.536945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.536945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.919055 (E_RNA) where: Base-Base interactions energy: -162.897 where: short stacking energy: -76.625 Base-Backbone interact. energy: -0.385 local terms energy: -91.636954 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -14.612 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -252.560443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.560443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.929825 (E_RNA) where: Base-Base interactions energy: -163.001 where: short stacking energy: -72.313 Base-Backbone interact. energy: 5.815 local terms energy: -95.743660 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -451.727042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.727042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.786216 (E_RNA) where: Base-Base interactions energy: -312.713 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.020 local terms energy: -139.052754 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -42.763 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: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -429.177734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.177734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.265122 (E_RNA) where: Base-Base interactions energy: -296.332 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.188 local terms energy: -132.744525 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -33.604 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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -402.982384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.982384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.088205 (E_RNA) where: Base-Base interactions energy: -271.922 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.110 local terms energy: -131.055748 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -34.637 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: 76 Temperature: 1.050000 Total energy: -388.067694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.168942 (E_RNA) where: Base-Base interactions energy: -263.198 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.794 local terms energy: -125.176865 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -35.357 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: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -300.347922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.401780 (E_RNA) where: Base-Base interactions energy: -188.650 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.130 local terms energy: -111.621408 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -20.684 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -302.743895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.743895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.858336 (E_RNA) where: Base-Base interactions energy: -184.188 where: short stacking energy: -94.447 Base-Backbone interact. energy: 0.114 local terms energy: -118.784393 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -26.209 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: 76 Temperature: 1.200000 Total energy: -286.431342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.431342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.532666 (E_RNA) where: Base-Base interactions energy: -172.323 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.119 local terms energy: -114.090397 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -18.716 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -267.038281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.071055 (E_RNA) where: Base-Base interactions energy: -164.945 where: short stacking energy: -73.171 Base-Backbone interact. energy: 2.538 local terms energy: -104.663188 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -256.050667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.050667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.119322 (E_RNA) where: Base-Base interactions energy: -153.708 where: short stacking energy: -74.953 Base-Backbone interact. energy: 5.606 local terms energy: -108.017902 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -17.301 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -254.085490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.085490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.594211 (E_RNA) where: Base-Base interactions energy: -151.549 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.318 local terms energy: -102.727965 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -445.852567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.852567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.860192 (E_RNA) where: Base-Base interactions energy: -300.470 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.003 local terms energy: -145.387575 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.670 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -420.907112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.907112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.038925 (E_RNA) where: Base-Base interactions energy: -283.688 where: short stacking energy: -119.343 Base-Backbone interact. energy: 1.495 local terms energy: -138.845930 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -42.516 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -423.442660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.442660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.776620 (E_RNA) where: Base-Base interactions energy: -304.603 where: short stacking energy: -122.140 Base-Backbone interact. energy: -0.152 local terms energy: -119.021562 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -400.103462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.103462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.463615 (E_RNA) where: Base-Base interactions energy: -278.481 where: short stacking energy: -114.779 Base-Backbone interact. energy: 0.216 local terms energy: -123.199464 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 1.360 (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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -318.200143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.216093 (E_RNA) where: Base-Base interactions energy: -193.375 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.022 local terms energy: -124.818800 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -297.424867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.424867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.109442 (E_RNA) where: Base-Base interactions energy: -180.306 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.300 local terms energy: -117.503437 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -20.432 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -276.667806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.667806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.872381 (E_RNA) where: Base-Base interactions energy: -158.655 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.369 local terms energy: -117.848634 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -22.337 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -291.530625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.530625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.573035 (E_RNA) where: Base-Base interactions energy: -176.375 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.111 local terms energy: -115.086480 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -270.049347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.049347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.185089 (E_RNA) where: Base-Base interactions energy: -168.812 where: short stacking energy: -78.543 Base-Backbone interact. energy: -1.605 local terms energy: -99.768230 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -265.507538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.507538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.535194 (E_RNA) where: Base-Base interactions energy: -171.645 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.198 local terms energy: -93.691645 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -442.496774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.739316 (E_RNA) where: Base-Base interactions energy: -297.305 where: short stacking energy: -132.307 Base-Backbone interact. energy: 0.662 local terms energy: -146.095669 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -410.256536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.256536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.313035 (E_RNA) where: Base-Base interactions energy: -272.963 where: short stacking energy: -115.654 Base-Backbone interact. energy: 1.250 local terms energy: -138.599305 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -35.081 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: 78 Temperature: 1.000000 Total energy: -416.629991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.629991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.770328 (E_RNA) where: Base-Base interactions energy: -287.363 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.221 local terms energy: -129.187170 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -32.814 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -390.804348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.804348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.952292 (E_RNA) where: Base-Base interactions energy: -263.851 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.328 local terms energy: -126.773459 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -309.071712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.071712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.087859 (E_RNA) where: Base-Base interactions energy: -189.698 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.533 local terms energy: -118.856569 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -304.358350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.358350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.427701 (E_RNA) where: Base-Base interactions energy: -192.315 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.098 local terms energy: -112.015214 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -289.715303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.715303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832105 (E_RNA) where: Base-Base interactions energy: -179.528 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.397 local terms energy: -109.906894 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -259.713095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.713095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.815724 (E_RNA) where: Base-Base interactions energy: -151.711 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.212 local terms energy: -107.893130 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -18.675 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: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -258.462266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.462266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.864703 (E_RNA) where: Base-Base interactions energy: -162.136 where: short stacking energy: -77.272 Base-Backbone interact. energy: 0.674 local terms energy: -97.402015 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -12.425 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: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -250.207500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.207500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.274489 (E_RNA) where: Base-Base interactions energy: -159.469 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.484 local terms energy: -90.321422 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -449.148362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.148362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.195143 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -139.334 Base-Backbone interact. energy: 0.488 local terms energy: -147.139474 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -420.389301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.389301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.442022 (E_RNA) where: Base-Base interactions energy: -289.848 where: short stacking energy: -117.122 Base-Backbone interact. energy: -0.858 local terms energy: -129.736351 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -32.269 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -413.634970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.634970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.658996 (E_RNA) where: Base-Base interactions energy: -281.283 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.639 local terms energy: -131.737175 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -37.635 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: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -380.334344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.334344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.391283 (E_RNA) where: Base-Base interactions energy: -251.659 where: short stacking energy: -101.355 Base-Backbone interact. energy: 0.562 local terms energy: -129.294430 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -29.771 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: 79 Temperature: 1.100000 Total energy: -317.376973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.376973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.583088 (E_RNA) where: Base-Base interactions energy: -196.427 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.103 local terms energy: -121.053276 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -29.175 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -303.306498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.306498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.584253 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.413 local terms energy: -114.487125 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -267.285558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.285558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.835610 (E_RNA) where: Base-Base interactions energy: -160.018 where: short stacking energy: -69.506 Base-Backbone interact. energy: -1.577 local terms energy: -106.241068 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -262.644768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.644768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.803517 (E_RNA) where: Base-Base interactions energy: -166.389 where: short stacking energy: -66.630 Base-Backbone interact. energy: 4.576 local terms energy: -100.990418 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -277.445949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.445949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.643879 (E_RNA) where: Base-Base interactions energy: -170.662 where: short stacking energy: -68.291 Base-Backbone interact. energy: -0.618 local terms energy: -106.363717 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -21.162 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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -235.699288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.699288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.244917 (E_RNA) where: Base-Base interactions energy: -140.035 where: short stacking energy: -56.625 Base-Backbone interact. energy: -0.532 local terms energy: -95.678085 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -12.078 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -438.702977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.702977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.755006 (E_RNA) where: Base-Base interactions energy: -294.376 where: short stacking energy: -126.936 Base-Backbone interact. energy: -0.162 local terms energy: -144.217001 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -39.855 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -428.143125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.143125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.263662 (E_RNA) where: Base-Base interactions energy: -294.467 where: short stacking energy: -113.596 Base-Backbone interact. energy: -0.406 local terms energy: -133.389959 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -389.681930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.681930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.696692 (E_RNA) where: Base-Base interactions energy: -270.056 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.240 local terms energy: -119.400134 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -31.539 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: 80 Temperature: 1.050000 Total energy: -390.450000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.450000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.564653 (E_RNA) where: Base-Base interactions energy: -259.428 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.150 local terms energy: -130.986320 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -291.233643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.233643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.689674 (E_RNA) where: Base-Base interactions energy: -167.457 where: short stacking energy: -85.215 Base-Backbone interact. energy: 0.322 local terms energy: -124.554480 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -32.221 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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -323.081920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.081920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.187334 (E_RNA) where: Base-Base interactions energy: -210.818 where: short stacking energy: -90.403 Base-Backbone interact. energy: 1.411 local terms energy: -113.779950 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -23.805 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -287.435247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.435247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.592296 (E_RNA) where: Base-Base interactions energy: -180.500 where: short stacking energy: -86.261 Base-Backbone interact. energy: -0.090 local terms energy: -107.001878 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -23.230 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -252.183498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.183498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.252082 (E_RNA) where: Base-Base interactions energy: -159.807 where: short stacking energy: -64.309 Base-Backbone interact. energy: -0.621 local terms energy: -91.824705 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -268.584448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.584448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.973676 (E_RNA) where: Base-Base interactions energy: -162.602 where: short stacking energy: -69.090 Base-Backbone interact. energy: -0.163 local terms energy: -106.208914 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -16.288 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -261.393055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.393055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.445352 (E_RNA) where: Base-Base interactions energy: -163.751 where: short stacking energy: -76.637 Base-Backbone interact. energy: -0.191 local terms energy: -97.503836 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -21.911 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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -442.145073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.145073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.176293 (E_RNA) where: Base-Base interactions energy: -288.903 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.020 local terms energy: -153.253361 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -428.895904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.895904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.922416 (E_RNA) where: Base-Base interactions energy: -297.661 where: short stacking energy: -113.627 Base-Backbone interact. energy: -1.308 local terms energy: -129.953230 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -380.443601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.443601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.752471 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.053 local terms energy: -131.802554 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -390.977135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.977135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095483 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -106.463 Base-Backbone interact. energy: -0.347 local terms energy: -125.636611 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -31.017 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -314.109390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.109390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.559645 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -95.382 Base-Backbone interact. energy: -0.399 local terms energy: -128.702353 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -304.556491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.556491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.714489 (E_RNA) where: Base-Base interactions energy: -186.311 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.681 local terms energy: -117.722566 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -16.308 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -288.968177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.968177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.179754 (E_RNA) where: Base-Base interactions energy: -178.679 where: short stacking energy: -93.695 Base-Backbone interact. energy: -1.176 local terms energy: -109.324322 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -269.005446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.005446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.444528 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -70.721 Base-Backbone interact. energy: 0.468 local terms energy: -103.415235 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -278.650011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.650011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.752246 (E_RNA) where: Base-Base interactions energy: -178.514 where: short stacking energy: -76.353 Base-Backbone interact. energy: 1.904 local terms energy: -102.142162 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -255.793274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.793274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.160521 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -67.061 Base-Backbone interact. energy: -1.108 local terms energy: -97.190685 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -434.120084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.120084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.176059 (E_RNA) where: Base-Base interactions energy: -305.436 where: short stacking energy: -122.777 Base-Backbone interact. energy: -0.423 local terms energy: -128.317131 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -33.353 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -432.929593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.929593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.232291 (E_RNA) where: Base-Base interactions energy: -282.844 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.048 local terms energy: -150.340098 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -39.592 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -395.547784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.547784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.959709 (E_RNA) where: Base-Base interactions energy: -257.367 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.404 local terms energy: -138.188698 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -374.734224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.734224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.859933 (E_RNA) where: Base-Base interactions energy: -245.336 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.748 local terms energy: -128.775358 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -34.184 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -300.035211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.035211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.141855 (E_RNA) where: Base-Base interactions energy: -177.550 where: short stacking energy: -90.730 Base-Backbone interact. energy: -0.117 local terms energy: -122.474465 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -24.874 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -307.387401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.387401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.413572 (E_RNA) where: Base-Base interactions energy: -189.766 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.007 local terms energy: -117.640326 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -275.508499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.508499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.152963 (E_RNA) where: Base-Base interactions energy: -156.724 where: short stacking energy: -73.130 Base-Backbone interact. energy: -1.868 local terms energy: -117.560679 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -277.113304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.113304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.228928 (E_RNA) where: Base-Base interactions energy: -168.553 where: short stacking energy: -78.696 Base-Backbone interact. energy: -0.100 local terms energy: -108.576097 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -21.037 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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -263.162447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.162447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.270718 (E_RNA) where: Base-Base interactions energy: -163.042 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.937 local terms energy: -99.291110 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -254.866051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.866051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.266065 (E_RNA) where: Base-Base interactions energy: -154.617 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.218 local terms energy: -100.431802 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -15.074 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: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -425.925481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.925481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.629434 (E_RNA) where: Base-Base interactions energy: -295.785 where: short stacking energy: -123.586 Base-Backbone interact. energy: 0.116 local terms energy: -130.960669 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -438.616368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.975529 (E_RNA) where: Base-Base interactions energy: -298.441 where: short stacking energy: -133.385 Base-Backbone interact. energy: 0.616 local terms energy: -141.150781 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -384.878022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.878022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.088858 (E_RNA) where: Base-Base interactions energy: -260.843 where: short stacking energy: -110.088 Base-Backbone interact. energy: -0.558 local terms energy: -123.688145 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -378.581095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.796004 (E_RNA) where: Base-Base interactions energy: -251.115 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.187 local terms energy: -127.493935 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -33.635 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: 83 Temperature: 1.100000 Total energy: -299.411264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.411264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.559530 (E_RNA) where: Base-Base interactions energy: -176.153 where: short stacking energy: -90.061 Base-Backbone interact. energy: -0.197 local terms energy: -123.208856 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -27.415 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -304.218984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.218984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.366561 (E_RNA) where: Base-Base interactions energy: -184.558 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.318 local terms energy: -119.490501 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -289.085080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.085080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.225969 (E_RNA) where: Base-Base interactions energy: -181.797 where: short stacking energy: -82.110 Base-Backbone interact. energy: 0.170 local terms energy: -107.598757 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -18.918 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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -269.902994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.902994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.163644 (E_RNA) where: Base-Base interactions energy: -161.884 where: short stacking energy: -81.859 Base-Backbone interact. energy: 3.397 local terms energy: -111.675965 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -259.548700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.548700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.773129 (E_RNA) where: Base-Base interactions energy: -159.564 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.712 local terms energy: -99.497123 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -251.852716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.852716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.011295 (E_RNA) where: Base-Base interactions energy: -163.396 where: short stacking energy: -74.371 Base-Backbone interact. energy: -0.691 local terms energy: -87.925147 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -444.609232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.609232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.758302 (E_RNA) where: Base-Base interactions energy: -298.517 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.585 local terms energy: -145.656016 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -419.833802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.833802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.402580 (E_RNA) where: Base-Base interactions energy: -293.097 where: short stacking energy: -120.777 Base-Backbone interact. energy: -0.331 local terms energy: -126.974554 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -33.485 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -383.932660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.193620 (E_RNA) where: Base-Base interactions energy: -244.166 where: short stacking energy: -102.417 Base-Backbone interact. energy: -0.844 local terms energy: -139.183360 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -30.024 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: 84 Temperature: 1.050000 Total energy: -393.745750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.745750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.814486 (E_RNA) where: Base-Base interactions energy: -283.792 where: short stacking energy: -115.630 Base-Backbone interact. energy: -0.304 local terms energy: -109.718359 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -31.309 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: 84 Temperature: 1.100000 Total energy: -329.030522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.030522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.283882 (E_RNA) where: Base-Base interactions energy: -204.361 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.668 local terms energy: -124.255424 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -295.520721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.520721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.806795 (E_RNA) where: Base-Base interactions energy: -176.410 where: short stacking energy: -90.661 Base-Backbone interact. energy: -0.373 local terms energy: -119.023915 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -25.784 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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -284.697791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.697791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.821114 (E_RNA) where: Base-Base interactions energy: -177.558 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.618 local terms energy: -106.645606 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -18.759 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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -269.759218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.759218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.812814 (E_RNA) where: Base-Base interactions energy: -166.452 where: short stacking energy: -79.958 Base-Backbone interact. energy: -0.056 local terms energy: -103.305123 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -19.748 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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -268.005053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.005053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.989143 (E_RNA) where: Base-Base interactions energy: -156.171 where: short stacking energy: -72.127 Base-Backbone interact. energy: -0.197 local terms energy: -112.621769 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -270.424262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.424262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.720820 (E_RNA) where: Base-Base interactions energy: -167.698 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.339 local terms energy: -102.683762 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -19.632 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -445.526929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.637580 (E_RNA) where: Base-Base interactions energy: -296.160 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.030 local terms energy: -149.447377 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -41.913 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -426.537074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.537074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.741055 (E_RNA) where: Base-Base interactions energy: -292.090 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.273 local terms energy: -134.378077 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -392.665158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.665158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.814006 (E_RNA) where: Base-Base interactions energy: -261.281 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.497 local terms energy: -131.035862 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.834 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -391.651230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.651230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.703367 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.327 local terms energy: -135.468109 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -343.405839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.405839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.487944 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -89.130 Base-Backbone interact. energy: 0.011 local terms energy: -115.000726 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -306.922547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.922547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.995010 (E_RNA) where: Base-Base interactions energy: -181.566 where: short stacking energy: -96.364 Base-Backbone interact. energy: -0.078 local terms energy: -125.350166 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -25.784 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -283.189334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.189334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.291518 (E_RNA) where: Base-Base interactions energy: -173.602 where: short stacking energy: -88.500 Base-Backbone interact. energy: -0.096 local terms energy: -109.593741 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -19.531 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -287.022958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.022958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.221285 (E_RNA) where: Base-Base interactions energy: -179.321 where: short stacking energy: -94.309 Base-Backbone interact. energy: -0.130 local terms energy: -107.770950 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -29.229 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: 85 Temperature: 1.300000 Total energy: -269.884743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.884743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.011609 (E_RNA) where: Base-Base interactions energy: -165.575 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.430 local terms energy: -104.006713 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -256.970623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.970623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.070511 (E_RNA) where: Base-Base interactions energy: -159.816 where: short stacking energy: -75.435 Base-Backbone interact. energy: -0.177 local terms energy: -97.078304 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -442.260345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.260345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.319368 (E_RNA) where: Base-Base interactions energy: -297.545 where: short stacking energy: -136.358 Base-Backbone interact. energy: 0.398 local terms energy: -145.171957 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -41.477 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -421.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.667576 (E_RNA) where: Base-Base interactions energy: -298.990 where: short stacking energy: -113.462 Base-Backbone interact. energy: 1.161 local terms energy: -123.839008 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -32.167 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -398.721590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.721590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108743 (E_RNA) where: Base-Base interactions energy: -266.722 where: short stacking energy: -115.303 Base-Backbone interact. energy: -1.500 local terms energy: -130.886890 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -33.871 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -389.887064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.887064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.963306 (E_RNA) where: Base-Base interactions energy: -263.655 where: short stacking energy: -111.534 Base-Backbone interact. energy: 0.212 local terms energy: -126.519971 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -307.220963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.220963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.436953 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -98.853 Base-Backbone interact. energy: -0.709 local terms energy: -115.273244 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -298.830827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.830827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.097840 (E_RNA) where: Base-Base interactions energy: -177.755 where: short stacking energy: -96.108 Base-Backbone interact. energy: -0.111 local terms energy: -121.231812 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -275.327792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.327792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.631199 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.206 local terms energy: -101.146575 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -20.290 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -268.030759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.030759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.286490 (E_RNA) where: Base-Base interactions energy: -178.608 where: short stacking energy: -65.185 Base-Backbone interact. energy: 2.598 local terms energy: -92.276121 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -257.102961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.102961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.491040 (E_RNA) where: Base-Base interactions energy: -155.434 where: short stacking energy: -69.502 Base-Backbone interact. energy: 0.037 local terms energy: -102.093214 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -266.079701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.079701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.496600 (E_RNA) where: Base-Base interactions energy: -153.761 where: short stacking energy: -76.321 Base-Backbone interact. energy: -1.239 local terms energy: -111.496548 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -26.441 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -442.325426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.325426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.521415 (E_RNA) where: Base-Base interactions energy: -297.087 where: short stacking energy: -124.072 Base-Backbone interact. energy: 0.479 local terms energy: -145.913629 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -38.346 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -423.433552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.433552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.436301 (E_RNA) where: Base-Base interactions energy: -293.116 where: short stacking energy: -125.192 Base-Backbone interact. energy: 0.191 local terms energy: -130.511337 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -390.094188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.094188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.122427 (E_RNA) where: Base-Base interactions energy: -270.920 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.497 local terms energy: -118.705758 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -32.008 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -404.194640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.194640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.307798 (E_RNA) where: Base-Base interactions energy: -272.955 where: short stacking energy: -118.138 Base-Backbone interact. energy: -0.539 local terms energy: -130.813820 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -34.656 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -307.226578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.226578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.775920 (E_RNA) where: Base-Base interactions energy: -191.863 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.642 local terms energy: -115.271284 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -302.349454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.349454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.590578 (E_RNA) where: Base-Base interactions energy: -194.900 where: short stacking energy: -101.963 Base-Backbone interact. energy: -0.628 local terms energy: -107.062574 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -23.250 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -305.062059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.062059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.454772 (E_RNA) where: Base-Base interactions energy: -183.025 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.808 local terms energy: -121.621029 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -29.085 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -264.169422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.169422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.367574 (E_RNA) where: Base-Base interactions energy: -157.178 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.427 local terms energy: -106.761883 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -290.500908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.500908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.832720 (E_RNA) where: Base-Base interactions energy: -189.788 where: short stacking energy: -78.489 Base-Backbone interact. energy: 1.098 local terms energy: -102.142947 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -261.072721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.072721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.575404 (E_RNA) where: Base-Base interactions energy: -156.362 where: short stacking energy: -71.979 Base-Backbone interact. energy: -0.229 local terms energy: -104.984388 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -10.788 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -441.260006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.260006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.350431 (E_RNA) where: Base-Base interactions energy: -293.757 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.036 local terms energy: -147.557736 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -421.141652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.141652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.295574 (E_RNA) where: Base-Base interactions energy: -284.291 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.588 local terms energy: -136.416539 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -393.380513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.380513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.152220 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -122.966 Base-Backbone interact. energy: -0.430 local terms energy: -139.205043 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -373.036036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.036036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.895306 (E_RNA) where: Base-Base interactions energy: -248.456 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.309 local terms energy: -125.130831 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -32.790 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -313.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.101663 (E_RNA) where: Base-Base interactions energy: -179.753 where: short stacking energy: -92.478 Base-Backbone interact. energy: -0.221 local terms energy: -133.128488 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -32.719 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -298.336393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.336393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.616153 (E_RNA) where: Base-Base interactions energy: -182.426 where: short stacking energy: -88.134 Base-Backbone interact. energy: -0.625 local terms energy: -115.565101 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -271.929440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.929440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.183876 (E_RNA) where: Base-Base interactions energy: -163.098 where: short stacking energy: -77.106 Base-Backbone interact. energy: -0.839 local terms energy: -108.247214 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -285.073716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.073716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.640153 (E_RNA) where: Base-Base interactions energy: -170.039 where: short stacking energy: -87.248 Base-Backbone interact. energy: -0.520 local terms energy: -115.080973 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -260.754354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.754354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067223 (E_RNA) where: Base-Base interactions energy: -164.840 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.128 local terms energy: -96.098931 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -217.250287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.250287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.613380 (E_RNA) where: Base-Base interactions energy: -129.766 where: short stacking energy: -46.717 Base-Backbone interact. energy: -1.344 local terms energy: -86.503239 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -448.523987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.523987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.617154 (E_RNA) where: Base-Base interactions energy: -301.134 where: short stacking energy: -139.628 Base-Backbone interact. energy: 1.083 local terms energy: -148.565908 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -43.626 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: 89 Temperature: 0.950000 Total energy: -389.300841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.300841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.409588 (E_RNA) where: Base-Base interactions energy: -255.410 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.815 local terms energy: -133.185132 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -405.512798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.512798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.703445 (E_RNA) where: Base-Base interactions energy: -280.348 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.371 local terms energy: -124.984753 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -376.266957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.266957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.309525 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -119.191 Base-Backbone interact. energy: 0.312 local terms energy: -131.904470 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -324.355524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.355524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.484481 (E_RNA) where: Base-Base interactions energy: -193.131 where: short stacking energy: -102.419 Base-Backbone interact. energy: -2.115 local terms energy: -129.238292 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -297.315504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.315504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.484756 (E_RNA) where: Base-Base interactions energy: -204.602 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.697 local terms energy: -92.185799 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -18.201 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: 89 Temperature: 1.200000 Total energy: -279.771199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.771199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.928550 (E_RNA) where: Base-Base interactions energy: -166.059 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.152 local terms energy: -113.717219 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -21.313 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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -318.394382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.394382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.603996 (E_RNA) where: Base-Base interactions energy: -215.942 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.530 local terms energy: -102.131384 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -267.544988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.544988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.734760 (E_RNA) where: Base-Base interactions energy: -162.779 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.239 local terms energy: -104.716352 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -20.272 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: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -206.409179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.409179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.521813 (E_RNA) where: Base-Base interactions energy: -124.265 where: short stacking energy: -59.707 Base-Backbone interact. energy: 1.336 local terms energy: -86.592523 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 3.113 (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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -447.232547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.232547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.263004 (E_RNA) where: Base-Base interactions energy: -295.603 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.189 local terms energy: -151.471056 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -385.645474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.645474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.752748 (E_RNA) where: Base-Base interactions energy: -254.799 where: short stacking energy: -106.397 Base-Backbone interact. energy: -0.183 local terms energy: -130.771100 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -34.643 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: 90 Temperature: 1.000000 Total energy: -408.404661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.404661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.432251 (E_RNA) where: Base-Base interactions energy: -278.258 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.487 local terms energy: -129.687063 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -34.433 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: 90 Temperature: 1.050000 Total energy: -361.652580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.652580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.852008 (E_RNA) where: Base-Base interactions energy: -233.392 where: short stacking energy: -105.535 Base-Backbone interact. energy: -0.718 local terms energy: -127.742038 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -309.101815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.101815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.864158 (E_RNA) where: Base-Base interactions energy: -192.182 where: short stacking energy: -87.479 Base-Backbone interact. energy: -0.916 local terms energy: -116.766253 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -21.907 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -293.650222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.650222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.796451 (E_RNA) where: Base-Base interactions energy: -174.725 where: short stacking energy: -85.071 Base-Backbone interact. energy: -0.617 local terms energy: -118.454273 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -29.187 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: 90 Temperature: 1.200000 Total energy: -349.368887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.368887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.656487 (E_RNA) where: Base-Base interactions energy: -227.806 where: short stacking energy: -96.262 Base-Backbone interact. energy: -0.419 local terms energy: -121.431392 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -25.105 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -271.805428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.805428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.014054 (E_RNA) where: Base-Base interactions energy: -165.586 where: short stacking energy: -76.747 Base-Backbone interact. energy: -0.131 local terms energy: -106.296089 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -17.924 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -259.220825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.617194 (E_RNA) where: Base-Base interactions energy: -156.656 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.066 local terms energy: -102.895127 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -218.759160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.759160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.835526 (E_RNA) where: Base-Base interactions energy: -124.294 where: short stacking energy: -63.828 Base-Backbone interact. energy: -0.288 local terms energy: -97.254401 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 3.076 (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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -450.046121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.046121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.167742 (E_RNA) where: Base-Base interactions energy: -295.980 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.088 local terms energy: -154.099602 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -403.770677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.770677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.814765 (E_RNA) where: Base-Base interactions energy: -278.685 where: short stacking energy: -115.441 Base-Backbone interact. energy: -1.714 local terms energy: -123.415016 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -384.932188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.932188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.010490 (E_RNA) where: Base-Base interactions energy: -250.786 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.229 local terms energy: -133.995642 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -368.950555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.950555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.057372 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.055 local terms energy: -131.044568 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -304.826449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.826449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.974238 (E_RNA) where: Base-Base interactions energy: -178.817 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.294 local terms energy: -125.862846 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -28.434 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -338.691267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.691267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.718060 (E_RNA) where: Base-Base interactions energy: -228.293 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.340 local terms energy: -110.085191 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -289.400883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.400883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.782242 (E_RNA) where: Base-Base interactions energy: -170.499 where: short stacking energy: -83.914 Base-Backbone interact. energy: 0.536 local terms energy: -119.818513 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -23.114 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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -272.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.401710 (E_RNA) where: Base-Base interactions energy: -163.382 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.134 local terms energy: -108.884972 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -17.047 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -278.617039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.617039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.449744 (E_RNA) where: Base-Base interactions energy: -166.256 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.794 local terms energy: -112.400479 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -200.949661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.949661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.882164 (E_RNA) where: Base-Base interactions energy: -122.874 where: short stacking energy: -61.132 Base-Backbone interact. energy: -0.129 local terms energy: -79.879482 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -460.177524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.177524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.268396 (E_RNA) where: Base-Base interactions energy: -307.181 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.077 local terms energy: -153.010092 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -420.509629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.509629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.812742 (E_RNA) where: Base-Base interactions energy: -276.064 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.065 local terms energy: -144.683902 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -38.749 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -384.121247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.121247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.343679 (E_RNA) where: Base-Base interactions energy: -251.445 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.198 local terms energy: -132.700808 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -33.199 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -363.799261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.799261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.173565 (E_RNA) where: Base-Base interactions energy: -242.593 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.068 local terms energy: -121.513203 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -362.534348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.680333 (E_RNA) where: Base-Base interactions energy: -231.339 where: short stacking energy: -102.068 Base-Backbone interact. energy: -0.152 local terms energy: -131.189463 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -30.606 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: 92 Temperature: 1.150000 Total energy: -289.453008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.453008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.680912 (E_RNA) where: Base-Base interactions energy: -173.901 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.096 local terms energy: -115.684053 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -285.259608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.259608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.431718 (E_RNA) where: Base-Base interactions energy: -173.714 where: short stacking energy: -79.505 Base-Backbone interact. energy: 1.603 local terms energy: -113.321551 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -19.589 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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -264.319745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.523667 (E_RNA) where: Base-Base interactions energy: -161.774 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.295 local terms energy: -102.455333 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -264.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.573029 (E_RNA) where: Base-Base interactions energy: -148.773 where: short stacking energy: -74.604 Base-Backbone interact. energy: -0.694 local terms energy: -116.105991 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -188.480277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.480277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.295870 (E_RNA) where: Base-Base interactions energy: -121.814 where: short stacking energy: -53.078 Base-Backbone interact. energy: -0.474 local terms energy: -71.007653 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -440.785275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.785275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.842517 (E_RNA) where: Base-Base interactions energy: -298.709 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.656 local terms energy: -141.477334 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -421.207002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.207002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.400379 (E_RNA) where: Base-Base interactions energy: -285.809 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.460 local terms energy: -135.131971 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -37.545 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -389.051795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.051795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.155485 (E_RNA) where: Base-Base interactions energy: -251.655 where: short stacking energy: -106.796 Base-Backbone interact. energy: -1.120 local terms energy: -136.380587 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -31.008 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -391.682615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.682615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.756797 (E_RNA) where: Base-Base interactions energy: -261.728 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.055 local terms energy: -129.973137 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -35.369 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: 93 Temperature: 1.100000 Total energy: -354.421260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.421260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.473212 (E_RNA) where: Base-Base interactions energy: -224.904 where: short stacking energy: -94.414 Base-Backbone interact. energy: 0.058 local terms energy: -129.627033 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -32.633 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -303.648056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.648056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.690610 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -87.488 Base-Backbone interact. energy: -0.290 local terms energy: -120.188347 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -26.473 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -278.541323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.541323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.558113 (E_RNA) where: Base-Base interactions energy: -166.710 where: short stacking energy: -82.111 Base-Backbone interact. energy: 0.941 local terms energy: -112.789546 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -289.666279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.666279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.693488 (E_RNA) where: Base-Base interactions energy: -183.680 where: short stacking energy: -92.108 Base-Backbone interact. energy: -1.193 local terms energy: -104.820380 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -251.410718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.410718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.854730 (E_RNA) where: Base-Base interactions energy: -144.160 where: short stacking energy: -71.901 Base-Backbone interact. energy: 0.665 local terms energy: -108.360141 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -208.508762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.508762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.655118 (E_RNA) where: Base-Base interactions energy: -119.591 where: short stacking energy: -50.976 Base-Backbone interact. energy: -0.253 local terms energy: -89.811209 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 1.146 (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: 94 Temperature: 0.900000 Total energy: -425.017429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.017429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.099957 (E_RNA) where: Base-Base interactions energy: -287.981 where: short stacking energy: -132.101 Base-Backbone interact. energy: 0.195 local terms energy: -137.314391 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -33.839 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -438.164392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.164392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.224917 (E_RNA) where: Base-Base interactions energy: -289.432 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.021 local terms energy: -148.772036 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -43.542 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: 94 Temperature: 1.000000 Total energy: -418.455629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.455629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.017491 (E_RNA) where: Base-Base interactions energy: -286.007 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.056 local terms energy: -132.954130 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -37.612 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -415.998875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.998875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.034706 (E_RNA) where: Base-Base interactions energy: -287.444 where: short stacking energy: -110.818 Base-Backbone interact. energy: -2.088 local terms energy: -126.502531 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -353.745162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.745162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.813359 (E_RNA) where: Base-Base interactions energy: -226.767 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.233 local terms energy: -126.813406 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -287.217408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.217408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.605983 (E_RNA) where: Base-Base interactions energy: -168.465 where: short stacking energy: -85.413 Base-Backbone interact. energy: -0.138 local terms energy: -119.003107 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -271.591165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.591165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.963777 (E_RNA) where: Base-Base interactions energy: -164.654 where: short stacking energy: -77.159 Base-Backbone interact. energy: -0.324 local terms energy: -106.986249 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -287.269571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.269571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.523944 (E_RNA) where: Base-Base interactions energy: -176.092 where: short stacking energy: -83.305 Base-Backbone interact. energy: 0.877 local terms energy: -112.308723 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -20.822 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: 94 Temperature: 1.300000 Total energy: -268.114278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.114278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.307831 (E_RNA) where: Base-Base interactions energy: -180.445 where: short stacking energy: -86.920 Base-Backbone interact. energy: -0.199 local terms energy: -87.663817 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -15.440 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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -254.527058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.527058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761018 (E_RNA) where: Base-Base interactions energy: -141.116 where: short stacking energy: -66.053 Base-Backbone interact. energy: -1.791 local terms energy: -111.853921 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -19.825 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -425.936095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.936095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.964167 (E_RNA) where: Base-Base interactions energy: -290.121 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.498 local terms energy: -135.345409 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -434.888868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.888868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.895323 (E_RNA) where: Base-Base interactions energy: -294.099 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.114 local terms energy: -140.681687 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -405.839833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.839833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.955541 (E_RNA) where: Base-Base interactions energy: -278.090 where: short stacking energy: -115.388 Base-Backbone interact. energy: -0.110 local terms energy: -127.756031 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -381.646345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.646345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.984293 (E_RNA) where: Base-Base interactions energy: -250.717 where: short stacking energy: -101.895 Base-Backbone interact. energy: -1.180 local terms energy: -130.087001 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -347.503314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.503314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.635452 (E_RNA) where: Base-Base interactions energy: -228.752 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.259 local terms energy: -118.624075 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -295.592525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.592525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.697815 (E_RNA) where: Base-Base interactions energy: -181.842 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.274 local terms energy: -113.581904 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -24.206 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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -307.183524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.242783 (E_RNA) where: Base-Base interactions energy: -195.092 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.971 local terms energy: -111.180742 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -269.758325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.426822 (E_RNA) where: Base-Base interactions energy: -158.008 where: short stacking energy: -69.440 Base-Backbone interact. energy: -0.257 local terms energy: -112.161972 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -252.843275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.843275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.925953 (E_RNA) where: Base-Base interactions energy: -157.002 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.062 local terms energy: -95.862373 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -12.589 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -265.844206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.844206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.175782 (E_RNA) where: Base-Base interactions energy: -173.351 where: short stacking energy: -79.155 Base-Backbone interact. energy: 0.431 local terms energy: -93.256284 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -441.072059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.072059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.186451 (E_RNA) where: Base-Base interactions energy: -299.669 where: short stacking energy: -139.786 Base-Backbone interact. energy: 0.404 local terms energy: -141.921006 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -38.984 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: 96 Temperature: 0.950000 Total energy: -415.947903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.947903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536309 (E_RNA) where: Base-Base interactions energy: -285.192 where: short stacking energy: -122.063 Base-Backbone interact. energy: -0.405 local terms energy: -130.939868 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -386.217756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.217756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.640344 (E_RNA) where: Base-Base interactions energy: -259.331 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.309 local terms energy: -126.999880 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -398.886026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.886026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.207816 (E_RNA) where: Base-Base interactions energy: -278.299 where: short stacking energy: -114.523 Base-Backbone interact. energy: -0.323 local terms energy: -120.586241 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -354.423200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.423200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.508632 (E_RNA) where: Base-Base interactions energy: -233.658 where: short stacking energy: -110.389 Base-Backbone interact. energy: -0.268 local terms energy: -120.583189 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -33.341 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -295.434706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.722414 (E_RNA) where: Base-Base interactions energy: -182.869 where: short stacking energy: -88.875 Base-Backbone interact. energy: 0.577 local terms energy: -113.430466 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -22.064 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -291.480178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.480178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.655320 (E_RNA) where: Base-Base interactions energy: -188.341 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.231 local terms energy: -103.083221 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -291.814385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.814385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.926046 (E_RNA) where: Base-Base interactions energy: -177.984 where: short stacking energy: -88.195 Base-Backbone interact. energy: 0.454 local terms energy: -114.395681 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -33.563 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: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -265.754798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.754798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.754798 (E_RNA) where: Base-Base interactions energy: -159.507 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.092 local terms energy: -106.156411 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -250.946673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.946673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.149494 (E_RNA) where: Base-Base interactions energy: -150.577 where: short stacking energy: -61.865 Base-Backbone interact. energy: -0.677 local terms energy: -99.895258 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -20.290 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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -446.043199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.043199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.168548 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.071 local terms energy: -141.357977 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -40.405 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -412.179195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.179195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.455394 (E_RNA) where: Base-Base interactions energy: -280.499 where: short stacking energy: -106.154 Base-Backbone interact. energy: 1.907 local terms energy: -133.864008 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -392.397292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.406995 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -96.428 Base-Backbone interact. energy: -0.629 local terms energy: -131.617003 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -34.344 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -356.427931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.427931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.454783 (E_RNA) where: Base-Base interactions energy: -232.288 where: short stacking energy: -99.580 Base-Backbone interact. energy: 0.253 local terms energy: -124.419190 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -379.590665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.590665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.741159 (E_RNA) where: Base-Base interactions energy: -245.491 where: short stacking energy: -98.974 Base-Backbone interact. energy: -0.313 local terms energy: -133.937088 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -31.268 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -299.987266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.987266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.451705 (E_RNA) where: Base-Base interactions energy: -181.128 where: short stacking energy: -96.409 Base-Backbone interact. energy: -0.297 local terms energy: -119.027549 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -282.109618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.109618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.348120 (E_RNA) where: Base-Base interactions energy: -169.168 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.491 local terms energy: -112.689478 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -18.579 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -267.503055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.503055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.815503 (E_RNA) where: Base-Base interactions energy: -166.852 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.177 local terms energy: -100.786604 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -14.821 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: 97 Temperature: 1.300000 Total energy: -277.301579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.301579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.379197 (E_RNA) where: Base-Base interactions energy: -163.684 where: short stacking energy: -82.080 Base-Backbone interact. energy: 0.798 local terms energy: -114.492864 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -255.884109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.884109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.945261 (E_RNA) where: Base-Base interactions energy: -158.126 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.530 local terms energy: -97.288830 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -16.875 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -455.673338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.673338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.700947 (E_RNA) where: Base-Base interactions energy: -305.912 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.084 local terms energy: -149.704401 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -417.689004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.689004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.157418 (E_RNA) where: Base-Base interactions energy: -285.571 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.265 local terms energy: -132.321353 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -369.919421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.919421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.919421 (E_RNA) where: Base-Base interactions energy: -241.818 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.337 local terms energy: -127.763490 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -380.874919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.874919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.123169 (E_RNA) where: Base-Base interactions energy: -248.467 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.881 local terms energy: -131.775210 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -300.910574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.910574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.337342 (E_RNA) where: Base-Base interactions energy: -185.770 where: short stacking energy: -91.614 Base-Backbone interact. energy: 2.745 local terms energy: -118.312699 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -27.543 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: 98 Temperature: 1.150000 Total energy: -358.051429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.051429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.089425 (E_RNA) where: Base-Base interactions energy: -235.577 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.322 local terms energy: -122.190454 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -298.484638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.484638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.670464 (E_RNA) where: Base-Base interactions energy: -178.329 where: short stacking energy: -83.265 Base-Backbone interact. energy: -0.556 local terms energy: -119.785001 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -276.932825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.932825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.453527 (E_RNA) where: Base-Base interactions energy: -159.019 where: short stacking energy: -67.688 Base-Backbone interact. energy: -0.641 local terms energy: -117.793254 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -261.124780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.124780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.311546 (E_RNA) where: Base-Base interactions energy: -162.084 where: short stacking energy: -75.730 Base-Backbone interact. energy: -0.441 local terms energy: -98.785817 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -16.475 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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -264.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.958883 (E_RNA) where: Base-Base interactions energy: -161.779 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.717 local terms energy: -102.462805 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -446.860465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.860465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.867651 (E_RNA) where: Base-Base interactions energy: -297.020 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.099 local terms energy: -149.748285 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -37.845 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -425.471488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.471488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.500924 (E_RNA) where: Base-Base interactions energy: -286.253 where: short stacking energy: -100.116 Base-Backbone interact. energy: 1.080 local terms energy: -140.327177 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -33.221 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -371.798740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.798740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.078509 (E_RNA) where: Base-Base interactions energy: -239.323 where: short stacking energy: -102.536 Base-Backbone interact. energy: -0.127 local terms energy: -132.628337 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -382.143959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.143959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.186189 (E_RNA) where: Base-Base interactions energy: -244.209 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.567 local terms energy: -137.410376 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -320.829094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.829094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.902773 (E_RNA) where: Base-Base interactions energy: -195.330 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.162 local terms energy: -125.410845 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -28.003 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -363.657421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.657421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.883990 (E_RNA) where: Base-Base interactions energy: -234.633 where: short stacking energy: -113.488 Base-Backbone interact. energy: 0.710 local terms energy: -129.961374 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -276.832116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.282113 (E_RNA) where: Base-Base interactions energy: -163.090 where: short stacking energy: -79.709 Base-Backbone interact. energy: -0.721 local terms energy: -113.470457 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -22.257 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -287.842496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.842496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.025588 (E_RNA) where: Base-Base interactions energy: -176.648 where: short stacking energy: -94.120 Base-Backbone interact. energy: -0.282 local terms energy: -111.095656 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -262.944376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.944376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.977289 (E_RNA) where: Base-Base interactions energy: -148.706 where: short stacking energy: -68.526 Base-Backbone interact. energy: -0.047 local terms energy: -114.223777 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -252.942612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.942612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.276457 (E_RNA) where: Base-Base interactions energy: -155.107 where: short stacking energy: -82.336 Base-Backbone interact. energy: -1.515 local terms energy: -96.654159 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -20.569 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -450.294154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.562480 (E_RNA) where: Base-Base interactions energy: -301.562 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.027 local terms energy: -148.973393 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -43.194 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: 100 Temperature: 0.950000 Total energy: -419.390609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.390609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.817990 (E_RNA) where: Base-Base interactions energy: -282.971 where: short stacking energy: -125.966 Base-Backbone interact. energy: -0.515 local terms energy: -136.331401 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -372.513963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.513963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.855919 (E_RNA) where: Base-Base interactions energy: -257.043 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.525 local terms energy: -115.287250 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -30.353 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: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -362.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.248975 (E_RNA) where: Base-Base interactions energy: -233.246 where: short stacking energy: -108.304 Base-Backbone interact. energy: 0.257 local terms energy: -129.259923 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -357.392590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.392590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.152791 (E_RNA) where: Base-Base interactions energy: -240.356 where: short stacking energy: -100.138 Base-Backbone interact. energy: 0.547 local terms energy: -118.343638 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -308.566314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.566314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.578924 (E_RNA) where: Base-Base interactions energy: -196.747 where: short stacking energy: -97.863 Base-Backbone interact. energy: -0.008 local terms energy: -111.823438 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -293.150105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.150105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.181377 (E_RNA) where: Base-Base interactions energy: -182.076 where: short stacking energy: -77.403 Base-Backbone interact. energy: -0.149 local terms energy: -110.955669 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -276.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.790596 (E_RNA) where: Base-Base interactions energy: -167.460 where: short stacking energy: -86.865 Base-Backbone interact. energy: -1.080 local terms energy: -108.250600 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -279.081555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.081555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.170921 (E_RNA) where: Base-Base interactions energy: -178.484 where: short stacking energy: -89.481 Base-Backbone interact. energy: 0.067 local terms energy: -100.754168 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -266.897637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.897637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.049583 (E_RNA) where: Base-Base interactions energy: -165.403 where: short stacking energy: -75.469 Base-Backbone interact. energy: -0.480 local terms energy: -101.166797 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -446.019003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.019003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.091710 (E_RNA) where: Base-Base interactions energy: -304.224 where: short stacking energy: -131.215 Base-Backbone interact. energy: -0.289 local terms energy: -141.577892 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -37.015 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -401.058452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.058452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089877 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.104 local terms energy: -137.257414 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -36.684 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -370.759471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.154350 (E_RNA) where: Base-Base interactions energy: -242.976 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.592 local terms energy: -127.586088 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -380.749310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.907655 (E_RNA) where: Base-Base interactions energy: -249.485 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.649 local terms energy: -130.773388 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -26.523 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -344.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.925709 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -104.185 Base-Backbone interact. energy: 0.139 local terms energy: -115.313802 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -292.966262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.966262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.455093 (E_RNA) where: Base-Base interactions energy: -177.208 where: short stacking energy: -87.209 Base-Backbone interact. energy: -0.027 local terms energy: -116.220185 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -288.565796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.565796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.629000 (E_RNA) where: Base-Base interactions energy: -176.196 where: short stacking energy: -83.431 Base-Backbone interact. energy: 0.403 local terms energy: -112.836564 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.087 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: 101 Temperature: 1.250000 Total energy: -274.292520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.292520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.419588 (E_RNA) where: Base-Base interactions energy: -163.291 where: short stacking energy: -75.540 Base-Backbone interact. energy: -0.723 local terms energy: -110.406187 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -20.777 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: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -261.062866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.062866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.228566 (E_RNA) where: Base-Base interactions energy: -165.814 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.806 local terms energy: -94.608799 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -18.688 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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -256.149850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.149850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.628464 (E_RNA) where: Base-Base interactions energy: -153.266 where: short stacking energy: -77.617 Base-Backbone interact. energy: -0.664 local terms energy: -102.698528 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -446.410034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.410034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.418135 (E_RNA) where: Base-Base interactions energy: -284.240 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.799 local terms energy: -161.378847 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -41.722 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -405.595662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.595662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.710347 (E_RNA) where: Base-Base interactions energy: -264.220 where: short stacking energy: -108.707 Base-Backbone interact. energy: -0.900 local terms energy: -140.591006 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -36.646 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -378.659659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.659659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.971440 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.581 local terms energy: -125.884050 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -30.765 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -381.179744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.179744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.427986 (E_RNA) where: Base-Base interactions energy: -251.758 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.164 local terms energy: -129.506646 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -368.542290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.542290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596438 (E_RNA) where: Base-Base interactions energy: -225.057 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.529 local terms energy: -143.009900 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -34.316 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -295.705440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.705440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.871025 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -93.384 Base-Backbone interact. energy: 0.596 local terms energy: -120.157123 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -286.675858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.675858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.823400 (E_RNA) where: Base-Base interactions energy: -179.693 where: short stacking energy: -82.541 Base-Backbone interact. energy: -0.245 local terms energy: -106.885461 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -23.332 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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -274.467897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.467897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.845763 (E_RNA) where: Base-Base interactions energy: -168.008 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.579 local terms energy: -106.259119 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -22.840 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: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -269.900973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.900973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.993509 (E_RNA) where: Base-Base interactions energy: -161.680 where: short stacking energy: -78.316 Base-Backbone interact. energy: 1.798 local terms energy: -110.111689 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -245.708634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.708634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.899974 (E_RNA) where: Base-Base interactions energy: -161.797 where: short stacking energy: -66.472 Base-Backbone interact. energy: 4.032 local terms energy: -88.134203 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -443.275765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.275765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.381982 (E_RNA) where: Base-Base interactions energy: -305.788 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.047 local terms energy: -137.547467 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -40.846 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -397.671628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.671628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.950183 (E_RNA) where: Base-Base interactions energy: -265.525 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.408 local terms energy: -132.017640 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -36.154 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -383.262427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.262427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.308917 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.367 local terms energy: -129.499542 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -32.110 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: 103 Temperature: 1.050000 Total energy: -359.434842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.434842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.549253 (E_RNA) where: Base-Base interactions energy: -227.211 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.500 local terms energy: -131.837819 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.692 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -374.212074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.212074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.385455 (E_RNA) where: Base-Base interactions energy: -246.536 where: short stacking energy: -119.254 Base-Backbone interact. energy: 0.518 local terms energy: -128.367669 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -34.124 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -314.929928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.929928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.426983 (E_RNA) where: Base-Base interactions energy: -187.858 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.086 local terms energy: -127.483581 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -292.742372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.742372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.832789 (E_RNA) where: Base-Base interactions energy: -165.952 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.272 local terms energy: -126.609443 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -261.684592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.684592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.834556 (E_RNA) where: Base-Base interactions energy: -164.077 where: short stacking energy: -82.851 Base-Backbone interact. energy: 0.829 local terms energy: -98.587013 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -256.586597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.586597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.831536 (E_RNA) where: Base-Base interactions energy: -150.300 where: short stacking energy: -60.196 Base-Backbone interact. energy: 3.041 local terms energy: -109.572995 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -15.484 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -243.978509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.978509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.296283 (E_RNA) where: Base-Base interactions energy: -134.195 where: short stacking energy: -56.438 Base-Backbone interact. energy: -0.040 local terms energy: -110.061394 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -442.765488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.765488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.450561 (E_RNA) where: Base-Base interactions energy: -303.643 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.062 local terms energy: -139.745244 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -409.666404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.742090 (E_RNA) where: Base-Base interactions energy: -273.470 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.461 local terms energy: -135.810521 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -39.272 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: 104 Temperature: 1.000000 Total energy: -379.944876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.029245 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -111.807 Base-Backbone interact. energy: 2.826 local terms energy: -138.895103 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -33.995 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -370.492826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.492826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.563155 (E_RNA) where: Base-Base interactions energy: -229.296 where: short stacking energy: -105.161 Base-Backbone interact. energy: -0.041 local terms energy: -141.225693 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -370.640743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.640743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.789722 (E_RNA) where: Base-Base interactions energy: -248.575 where: short stacking energy: -106.089 Base-Backbone interact. energy: -0.153 local terms energy: -122.061788 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -294.949355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.949355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.170014 (E_RNA) where: Base-Base interactions energy: -180.438 where: short stacking energy: -87.839 Base-Backbone interact. energy: 1.466 local terms energy: -116.197765 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -26.383 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -290.596931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.596931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.606002 (E_RNA) where: Base-Base interactions energy: -173.176 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.574 local terms energy: -116.855935 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -27.908 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -259.886720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.886720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.251980 (E_RNA) where: Base-Base interactions energy: -155.979 where: short stacking energy: -76.766 Base-Backbone interact. energy: 0.476 local terms energy: -104.749600 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -22.299 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -265.754372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.754372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888392 (E_RNA) where: Base-Base interactions energy: -157.002 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.299 local terms energy: -108.586679 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -268.132334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.132334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.226043 (E_RNA) where: Base-Base interactions energy: -165.215 where: short stacking energy: -76.912 Base-Backbone interact. energy: -0.086 local terms energy: -102.924888 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -436.984764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.984764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.055127 (E_RNA) where: Base-Base interactions energy: -297.607 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.014 local terms energy: -139.433308 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -38.773 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: 105 Temperature: 0.950000 Total energy: -400.325561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.325561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.560273 (E_RNA) where: Base-Base interactions energy: -265.455 where: short stacking energy: -127.768 Base-Backbone interact. energy: 0.503 local terms energy: -135.608019 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -395.266643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.266643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.654887 (E_RNA) where: Base-Base interactions energy: -271.782 where: short stacking energy: -108.181 Base-Backbone interact. energy: -0.340 local terms energy: -123.533024 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -373.758890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.758890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.813085 (E_RNA) where: Base-Base interactions energy: -243.776 where: short stacking energy: -102.067 Base-Backbone interact. energy: -0.077 local terms energy: -129.960087 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -34.105 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: 105 Temperature: 1.100000 Total energy: -349.214052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.214052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.352281 (E_RNA) where: Base-Base interactions energy: -229.900 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.180 local terms energy: -119.271679 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -24.170 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -281.735167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.735167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.950249 (E_RNA) where: Base-Base interactions energy: -174.571 where: short stacking energy: -76.819 Base-Backbone interact. energy: 0.100 local terms energy: -107.479768 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -13.224 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -287.773188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.773188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.080932 (E_RNA) where: Base-Base interactions energy: -171.065 where: short stacking energy: -81.665 Base-Backbone interact. energy: -0.456 local terms energy: -116.560264 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -293.089421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.089421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.274159 (E_RNA) where: Base-Base interactions energy: -192.389 where: short stacking energy: -77.143 Base-Backbone interact. energy: -0.552 local terms energy: -100.333462 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -276.141749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.141749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.989600 (E_RNA) where: Base-Base interactions energy: -163.675 where: short stacking energy: -82.123 Base-Backbone interact. energy: -0.880 local terms energy: -112.434232 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -255.867312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.867312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.044279 (E_RNA) where: Base-Base interactions energy: -150.011 where: short stacking energy: -66.101 Base-Backbone interact. energy: -1.011 local terms energy: -105.022597 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -20.226 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -440.944212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.944212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.010915 (E_RNA) where: Base-Base interactions energy: -301.166 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.009 local terms energy: -139.835621 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -403.832599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.832599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.231565 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -124.376 Base-Backbone interact. energy: -0.621 local terms energy: -135.733631 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -38.457 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -385.287659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.287659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.492537 (E_RNA) where: Base-Base interactions energy: -251.288 where: short stacking energy: -106.575 Base-Backbone interact. energy: -0.333 local terms energy: -133.871473 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -35.171 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -377.456324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.456324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.789724 (E_RNA) where: Base-Base interactions energy: -254.722 where: short stacking energy: -106.048 Base-Backbone interact. energy: -1.199 local terms energy: -121.868322 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -29.200 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -347.265182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.265182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.455719 (E_RNA) where: Base-Base interactions energy: -214.847 where: short stacking energy: -96.834 Base-Backbone interact. energy: 0.253 local terms energy: -132.862126 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -291.974696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.974696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.268004 (E_RNA) where: Base-Base interactions energy: -182.090 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.370 local terms energy: -109.807888 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -274.624162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.624162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.140708 (E_RNA) where: Base-Base interactions energy: -158.564 where: short stacking energy: -78.999 Base-Backbone interact. energy: 0.351 local terms energy: -116.927986 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -280.222710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.222710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.257405 (E_RNA) where: Base-Base interactions energy: -183.027 where: short stacking energy: -85.248 Base-Backbone interact. energy: -0.275 local terms energy: -96.955372 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -259.808085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.808085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.012014 (E_RNA) where: Base-Base interactions energy: -158.899 where: short stacking energy: -61.448 Base-Backbone interact. energy: 0.300 local terms energy: -101.412816 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -260.517049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.517049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.673846 (E_RNA) where: Base-Base interactions energy: -148.318 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.223 local terms energy: -112.132911 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -442.329306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.329306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.488710 (E_RNA) where: Base-Base interactions energy: -294.437 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.094 local terms energy: -147.956973 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -426.916821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.916821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.984263 (E_RNA) where: Base-Base interactions energy: -299.133 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.822 local terms energy: -127.029232 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -32.344 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -397.882289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.882289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.280699 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.443 local terms energy: -134.476430 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -373.198052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.198052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.708301 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.991 local terms energy: -122.044342 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -29.535 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -350.800880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.800880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.070217 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.153 local terms energy: -132.670536 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -292.812589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.812589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.996743 (E_RNA) where: Base-Base interactions energy: -170.580 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.329 local terms energy: -122.088044 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -294.258584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.258584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.346257 (E_RNA) where: Base-Base interactions energy: -180.451 where: short stacking energy: -86.394 Base-Backbone interact. energy: -0.463 local terms energy: -113.432466 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -26.427 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -266.494105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.494105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.529720 (E_RNA) where: Base-Base interactions energy: -155.659 where: short stacking energy: -71.961 Base-Backbone interact. energy: -0.863 local terms energy: -110.007516 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -269.096692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.096692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.259758 (E_RNA) where: Base-Base interactions energy: -170.045 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.207 local terms energy: -99.007259 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -264.154834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.154834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.894714 (E_RNA) where: Base-Base interactions energy: -157.521 where: short stacking energy: -71.188 Base-Backbone interact. energy: 0.478 local terms energy: -107.851551 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -445.834920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.834920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.963359 (E_RNA) where: Base-Base interactions energy: -293.255 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.008 local terms energy: -152.700512 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -41.724 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: 108 Temperature: 0.950000 Total energy: -415.445119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.445119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.512043 (E_RNA) where: Base-Base interactions energy: -275.190 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.869 local terms energy: -139.452341 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -33.445 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -383.454191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.454191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.521837 (E_RNA) where: Base-Base interactions energy: -254.212 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.919 local terms energy: -128.391287 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -381.280949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.280949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.663805 (E_RNA) where: Base-Base interactions energy: -255.662 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.425 local terms energy: -125.576835 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -31.355 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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -353.461305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.461305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.653874 (E_RNA) where: Base-Base interactions energy: -221.237 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.032 local terms energy: -132.385267 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -311.888750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.888750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.270681 (E_RNA) where: Base-Base interactions energy: -197.389 where: short stacking energy: -94.821 Base-Backbone interact. energy: 0.160 local terms energy: -115.041001 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -25.185 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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -286.974478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.974478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.077581 (E_RNA) where: Base-Base interactions energy: -177.974 where: short stacking energy: -86.731 Base-Backbone interact. energy: -0.759 local terms energy: -108.344252 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -274.872851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.910701 (E_RNA) where: Base-Base interactions energy: -169.902 where: short stacking energy: -88.085 Base-Backbone interact. energy: -0.310 local terms energy: -104.697993 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -270.845749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.845749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.092975 (E_RNA) where: Base-Base interactions energy: -168.147 where: short stacking energy: -83.028 Base-Backbone interact. energy: 1.201 local terms energy: -104.147332 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -257.928789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.928789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.207898 (E_RNA) where: Base-Base interactions energy: -152.307 where: short stacking energy: -72.207 Base-Backbone interact. energy: -0.312 local terms energy: -105.588825 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -13.888 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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -451.645878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.645878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.706282 (E_RNA) where: Base-Base interactions energy: -304.592 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.070 local terms energy: -147.044342 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -39.295 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: 109 Temperature: 0.950000 Total energy: -406.950336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.950336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.959315 (E_RNA) where: Base-Base interactions energy: -273.303 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.013 local terms energy: -133.642847 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -32.559 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: 109 Temperature: 1.000000 Total energy: -380.372623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.372623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.385864 (E_RNA) where: Base-Base interactions energy: -255.112 where: short stacking energy: -105.723 Base-Backbone interact. energy: 0.547 local terms energy: -125.820957 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -29.755 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: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -375.382806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.382806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.424242 (E_RNA) where: Base-Base interactions energy: -245.662 where: short stacking energy: -104.136 Base-Backbone interact. energy: 0.344 local terms energy: -130.106664 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -334.096009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.096009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.591303 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -100.098 Base-Backbone interact. energy: -0.100 local terms energy: -122.348546 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -298.905136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.905136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.977062 (E_RNA) where: Base-Base interactions energy: -193.838 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.408 local terms energy: -104.731094 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -303.232021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.232021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.374599 (E_RNA) where: Base-Base interactions energy: -184.189 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.339 local terms energy: -118.846499 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -274.454334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.454334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.521564 (E_RNA) where: Base-Base interactions energy: -174.226 where: short stacking energy: -73.789 Base-Backbone interact. energy: 0.682 local terms energy: -100.977690 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -14.812 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -237.021491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.021491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.635803 (E_RNA) where: Base-Base interactions energy: -148.385 where: short stacking energy: -64.433 Base-Backbone interact. energy: -1.189 local terms energy: -88.062253 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -8.854 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -261.571002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.571002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.650214 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.361 local terms energy: -110.721868 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -451.008960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.008960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.089448 (E_RNA) where: Base-Base interactions energy: -295.687 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.078 local terms energy: -155.325278 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -46.807 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: 110 Temperature: 0.950000 Total energy: -404.233384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.233384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.391440 (E_RNA) where: Base-Base interactions energy: -271.342 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.467 local terms energy: -132.582611 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -395.161943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.161943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.294835 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -123.183 Base-Backbone interact. energy: -1.063 local terms energy: -132.248263 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -39.127 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -378.030802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.030802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.435590 (E_RNA) where: Base-Base interactions energy: -255.361 where: short stacking energy: -105.381 Base-Backbone interact. energy: -0.233 local terms energy: -122.841956 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -35.669 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -345.168228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.168228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.223290 (E_RNA) where: Base-Base interactions energy: -215.810 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.142 local terms energy: -129.271388 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -289.906175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.906175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081297 (E_RNA) where: Base-Base interactions energy: -176.412 where: short stacking energy: -92.797 Base-Backbone interact. energy: -0.107 local terms energy: -113.563038 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -282.423294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.423294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.440585 (E_RNA) where: Base-Base interactions energy: -158.482 where: short stacking energy: -75.066 Base-Backbone interact. energy: -1.472 local terms energy: -122.486521 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -301.207308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.207308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.312887 (E_RNA) where: Base-Base interactions energy: -186.368 where: short stacking energy: -90.538 Base-Backbone interact. energy: -0.355 local terms energy: -114.589816 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -28.079 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: 110 Temperature: 1.300000 Total energy: -276.334324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.334324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.405296 (E_RNA) where: Base-Base interactions energy: -159.156 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.596 local terms energy: -117.652790 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -249.401550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.401550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.433950 (E_RNA) where: Base-Base interactions energy: -159.006 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.189 local terms energy: -90.239247 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -447.642030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.642030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.041352 (E_RNA) where: Base-Base interactions energy: -300.273 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.004 local terms energy: -147.764678 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -400.622115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.622115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.838120 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -111.486 Base-Backbone interact. energy: -1.505 local terms energy: -133.604997 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -402.471952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.471952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.591594 (E_RNA) where: Base-Base interactions energy: -259.305 where: short stacking energy: -117.714 Base-Backbone interact. energy: 1.777 local terms energy: -145.063532 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -379.745437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.745437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938609 (E_RNA) where: Base-Base interactions energy: -240.653 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.305 local terms energy: -138.979873 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -335.197890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.199169 (E_RNA) where: Base-Base interactions energy: -211.355 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.081 local terms energy: -123.762321 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -35.649 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -293.519533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.519533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.185749 (E_RNA) where: Base-Base interactions energy: -175.828 where: short stacking energy: -89.186 Base-Backbone interact. energy: 0.771 local terms energy: -119.129323 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -22.843 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -309.887945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.887945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.970548 (E_RNA) where: Base-Base interactions energy: -196.344 where: short stacking energy: -81.397 Base-Backbone interact. energy: -0.338 local terms energy: -113.288641 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -22.503 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: 111 Temperature: 1.250000 Total energy: -281.286403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.286403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.582193 (E_RNA) where: Base-Base interactions energy: -167.940 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.136 local terms energy: -113.506750 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -21.209 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -260.765821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.765821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.991521 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -65.879 Base-Backbone interact. energy: -0.387 local terms energy: -89.872895 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -7.376 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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -269.240588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.240588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.403627 (E_RNA) where: Base-Base interactions energy: -165.844 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.390 local terms energy: -103.169876 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -452.169386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.169386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.483164 (E_RNA) where: Base-Base interactions energy: -303.364 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.162 local terms energy: -148.956601 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -396.263256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.263256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.301176 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.191 local terms energy: -131.448180 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -30.874 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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -388.759226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.759226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.780133 (E_RNA) where: Base-Base interactions energy: -261.616 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.159 local terms energy: -127.004691 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -31.256 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -385.791072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.791072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.991941 (E_RNA) where: Base-Base interactions energy: -256.615 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.007 local terms energy: -129.369782 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -37.950 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -290.156200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.501338 (E_RNA) where: Base-Base interactions energy: -171.713 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.138 local terms energy: -118.650189 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -25.631 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -287.737265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.737265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.829074 (E_RNA) where: Base-Base interactions energy: -187.035 where: short stacking energy: -92.861 Base-Backbone interact. energy: 0.141 local terms energy: -100.935009 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -290.909631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.909631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.721427 (E_RNA) where: Base-Base interactions energy: -183.937 where: short stacking energy: -83.000 Base-Backbone interact. energy: -0.094 local terms energy: -107.690628 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -286.387815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.387815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.506664 (E_RNA) where: Base-Base interactions energy: -176.763 where: short stacking energy: -76.097 Base-Backbone interact. energy: -1.563 local terms energy: -108.180379 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -272.169102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.169102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.440964 (E_RNA) where: Base-Base interactions energy: -171.855 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.723 local terms energy: -99.862428 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -239.090386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.090386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.232633 (E_RNA) where: Base-Base interactions energy: -150.153 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.300 local terms energy: -88.779813 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -9.598 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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -441.294157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.294157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.954406 (E_RNA) where: Base-Base interactions energy: -296.503 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.036 local terms energy: -145.414996 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -398.568544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.568544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.585458 (E_RNA) where: Base-Base interactions energy: -264.003 where: short stacking energy: -112.961 Base-Backbone interact. energy: -0.253 local terms energy: -134.329633 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -36.333 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -390.716433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.716433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.770013 (E_RNA) where: Base-Base interactions energy: -257.958 where: short stacking energy: -109.817 Base-Backbone interact. energy: -0.504 local terms energy: -132.307429 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -398.137549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.237245 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -112.809 Base-Backbone interact. energy: -1.004 local terms energy: -133.882433 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -35.253 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: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -302.565628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.565628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.756927 (E_RNA) where: Base-Base interactions energy: -181.669 where: short stacking energy: -94.395 Base-Backbone interact. energy: 1.263 local terms energy: -122.351160 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -23.535 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -310.628181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.628181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667714 (E_RNA) where: Base-Base interactions energy: -192.183 where: short stacking energy: -95.894 Base-Backbone interact. energy: -0.196 local terms energy: -118.288786 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -28.377 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -289.357620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.357620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.569513 (E_RNA) where: Base-Base interactions energy: -173.144 where: short stacking energy: -84.972 Base-Backbone interact. energy: 0.071 local terms energy: -116.497090 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -275.020153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.020153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.675169 (E_RNA) where: Base-Base interactions energy: -165.779 where: short stacking energy: -76.524 Base-Backbone interact. energy: -0.119 local terms energy: -109.777399 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -14.988 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: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -285.748321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.748321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.788227 (E_RNA) where: Base-Base interactions energy: -186.279 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.295 local terms energy: -99.214595 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -245.981099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.981099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.104385 (E_RNA) where: Base-Base interactions energy: -143.267 where: short stacking energy: -56.794 Base-Backbone interact. energy: -0.296 local terms energy: -102.540955 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -407.469918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.469918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.612659 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -113.048 Base-Backbone interact. energy: -0.479 local terms energy: -135.174203 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -35.303 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -441.477917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.477917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.595626 (E_RNA) where: Base-Base interactions energy: -299.196 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.009 local terms energy: -142.391353 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -405.380707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.380707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.521163 (E_RNA) where: Base-Base interactions energy: -272.925 where: short stacking energy: -110.295 Base-Backbone interact. energy: -0.128 local terms energy: -132.467697 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -32.829 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -390.617124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.617124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.746883 (E_RNA) where: Base-Base interactions energy: -256.436 where: short stacking energy: -96.744 Base-Backbone interact. energy: 0.388 local terms energy: -134.698697 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -321.183335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.183335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.415240 (E_RNA) where: Base-Base interactions energy: -206.651 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.021 local terms energy: -114.743266 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -293.818806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.818806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.334650 (E_RNA) where: Base-Base interactions energy: -178.296 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.086 local terms energy: -115.952592 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -25.556 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -274.789034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.789034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.893977 (E_RNA) where: Base-Base interactions energy: -164.610 where: short stacking energy: -77.145 Base-Backbone interact. energy: -0.283 local terms energy: -110.001331 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -18.320 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -269.847591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.847591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.918748 (E_RNA) where: Base-Base interactions energy: -164.371 where: short stacking energy: -81.100 Base-Backbone interact. energy: 0.412 local terms energy: -105.959833 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -258.516835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.516835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.060488 (E_RNA) where: Base-Base interactions energy: -159.284 where: short stacking energy: -76.008 Base-Backbone interact. energy: 1.041 local terms energy: -100.817453 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -262.527874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.527874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.560833 (E_RNA) where: Base-Base interactions energy: -167.602 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.282 local terms energy: -95.676816 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -403.300475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.300475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.583911 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.513 local terms energy: -133.915606 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -421.231520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.231520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.245227 (E_RNA) where: Base-Base interactions energy: -283.303 where: short stacking energy: -127.665 Base-Backbone interact. energy: -0.898 local terms energy: -137.044771 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -430.874826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.874826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.881391 (E_RNA) where: Base-Base interactions energy: -293.091 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.167 local terms energy: -137.623050 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -42.018 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -408.877486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.877486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.051250 (E_RNA) where: Base-Base interactions energy: -269.044 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.079 local terms energy: -139.928340 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -365.035138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.035138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.275379 (E_RNA) where: Base-Base interactions energy: -254.435 where: short stacking energy: -105.610 Base-Backbone interact. energy: -0.843 local terms energy: -109.998224 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -28.916 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -301.623764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.623764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.685479 (E_RNA) where: Base-Base interactions energy: -169.682 where: short stacking energy: -84.745 Base-Backbone interact. energy: -1.168 local terms energy: -130.835780 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -276.563033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.563033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.666981 (E_RNA) where: Base-Base interactions energy: -177.902 where: short stacking energy: -79.435 Base-Backbone interact. energy: -0.462 local terms energy: -98.303007 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -272.165381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.165381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.237189 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.834 local terms energy: -109.906915 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -259.884824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.884824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.574576 (E_RNA) where: Base-Base interactions energy: -162.624 where: short stacking energy: -77.325 Base-Backbone interact. energy: 1.668 local terms energy: -99.618544 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -256.623939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.623939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.773525 (E_RNA) where: Base-Base interactions energy: -155.574 where: short stacking energy: -59.497 Base-Backbone interact. energy: -0.303 local terms energy: -100.896922 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -424.027050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.027050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.080036 (E_RNA) where: Base-Base interactions energy: -291.798 where: short stacking energy: -126.756 Base-Backbone interact. energy: -1.471 local terms energy: -130.811092 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -34.717 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -397.058391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.058391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.090370 (E_RNA) where: Base-Base interactions energy: -273.406 where: short stacking energy: -103.851 Base-Backbone interact. energy: -2.727 local terms energy: -120.958025 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -438.094485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.094485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.216580 (E_RNA) where: Base-Base interactions energy: -289.574 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.114 local terms energy: -148.528937 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -403.153520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.316702 (E_RNA) where: Base-Base interactions energy: -273.103 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.649 local terms energy: -129.564246 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -376.965054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.965054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.989843 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.508 local terms energy: -112.743462 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -292.098128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.098128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.462208 (E_RNA) where: Base-Base interactions energy: -172.354 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.035 local terms energy: -120.072411 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -276.751913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.751913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.692011 (E_RNA) where: Base-Base interactions energy: -175.932 where: short stacking energy: -88.571 Base-Backbone interact. energy: -0.477 local terms energy: -101.282676 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -268.722287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.722287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.733994 (E_RNA) where: Base-Base interactions energy: -161.226 where: short stacking energy: -72.798 Base-Backbone interact. energy: -0.269 local terms energy: -107.239193 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -23.931 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: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -258.899955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.899955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.918184 (E_RNA) where: Base-Base interactions energy: -156.438 where: short stacking energy: -62.939 Base-Backbone interact. energy: -0.530 local terms energy: -101.950058 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -243.401998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.401998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.783797 (E_RNA) where: Base-Base interactions energy: -142.576 where: short stacking energy: -60.210 Base-Backbone interact. energy: -1.248 local terms energy: -99.960023 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -416.681217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.681217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.792352 (E_RNA) where: Base-Base interactions energy: -278.733 where: short stacking energy: -124.607 Base-Backbone interact. energy: -0.653 local terms energy: -137.406455 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -36.686 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: 117 Temperature: 0.950000 Total energy: -429.009176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.009176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.089379 (E_RNA) where: Base-Base interactions energy: -291.073 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.169 local terms energy: -137.847253 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -38.804 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -392.932275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.021289 (E_RNA) where: Base-Base interactions energy: -262.317 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.713 local terms energy: -129.990846 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -31.405 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: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -403.052638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.052638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.583122 (E_RNA) where: Base-Base interactions energy: -263.615 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.143 local terms energy: -139.825153 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -32.911 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -365.797872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.797872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.048509 (E_RNA) where: Base-Base interactions energy: -239.750 where: short stacking energy: -113.664 Base-Backbone interact. energy: -0.041 local terms energy: -126.256804 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -33.448 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: 117 Temperature: 1.150000 Total energy: -298.864411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.864411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.897444 (E_RNA) where: Base-Base interactions energy: -184.708 where: short stacking energy: -87.222 Base-Backbone interact. energy: 0.205 local terms energy: -114.395236 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -289.726315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.726315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.794944 (E_RNA) where: Base-Base interactions energy: -182.985 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.010 local terms energy: -106.799612 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -21.291 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -260.435645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.435645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.031713 (E_RNA) where: Base-Base interactions energy: -168.535 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.121 local terms energy: -92.376138 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -18.357 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -271.224782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.224782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.564225 (E_RNA) where: Base-Base interactions energy: -160.942 where: short stacking energy: -76.603 Base-Backbone interact. energy: -0.245 local terms energy: -110.377036 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -246.319320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.319320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.627440 (E_RNA) where: Base-Base interactions energy: -149.556 where: short stacking energy: -72.383 Base-Backbone interact. energy: 0.367 local terms energy: -97.438931 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -15.020 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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -437.298056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.298056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.298750 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -129.228 Base-Backbone interact. energy: -0.003 local terms energy: -147.359903 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -405.225782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.225782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.373962 (E_RNA) where: Base-Base interactions energy: -275.747 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.119 local terms energy: -129.507749 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -409.960409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.960409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.167362 (E_RNA) where: Base-Base interactions energy: -270.918 where: short stacking energy: -131.952 Base-Backbone interact. energy: -0.093 local terms energy: -139.155996 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -380.763740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.763740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.871419 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -106.173 Base-Backbone interact. energy: 0.772 local terms energy: -128.710022 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -27.184 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -373.202181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.202181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.524783 (E_RNA) where: Base-Base interactions energy: -250.222 where: short stacking energy: -115.779 Base-Backbone interact. energy: 1.050 local terms energy: -124.352563 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -296.091038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.091038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.251594 (E_RNA) where: Base-Base interactions energy: -183.653 where: short stacking energy: -71.739 Base-Backbone interact. energy: 0.686 local terms energy: -113.284529 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -340.300064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.300064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.373719 (E_RNA) where: Base-Base interactions energy: -214.310 where: short stacking energy: -90.714 Base-Backbone interact. energy: -0.850 local terms energy: -125.213918 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -26.457 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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -276.640288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.640288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.253112 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.033 local terms energy: -108.039577 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -272.956062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.956062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.045507 (E_RNA) where: Base-Base interactions energy: -158.369 where: short stacking energy: -71.678 Base-Backbone interact. energy: -0.131 local terms energy: -114.545546 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -250.789281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.789281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.266893 (E_RNA) where: Base-Base interactions energy: -168.059 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.485 local terms energy: -82.722030 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -18.614 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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -441.632448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.632448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.017619 (E_RNA) where: Base-Base interactions energy: -299.553 where: short stacking energy: -136.241 Base-Backbone interact. energy: 1.366 local terms energy: -143.830510 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.320 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: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -419.708806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.708806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.752248 (E_RNA) where: Base-Base interactions energy: -277.011 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.324 local terms energy: -142.417250 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -36.608 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -404.423857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.423857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.902677 (E_RNA) where: Base-Base interactions energy: -268.128 where: short stacking energy: -125.524 Base-Backbone interact. energy: 0.510 local terms energy: -137.285251 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -39.316 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -374.037437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.037437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.106612 (E_RNA) where: Base-Base interactions energy: -245.713 where: short stacking energy: -107.186 Base-Backbone interact. energy: -0.058 local terms energy: -128.336404 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -33.524 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -363.341279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.341279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.381454 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -97.276 Base-Backbone interact. energy: -0.853 local terms energy: -119.683792 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -299.192846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.192846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.289077 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -83.460 Base-Backbone interact. energy: -0.069 local terms energy: -115.966782 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -276.074077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.074077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459006 (E_RNA) where: Base-Base interactions energy: -167.598 where: short stacking energy: -81.463 Base-Backbone interact. energy: 0.659 local terms energy: -109.519725 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -19.502 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: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -274.689327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.689327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.769185 (E_RNA) where: Base-Base interactions energy: -165.685 where: short stacking energy: -76.819 Base-Backbone interact. energy: -0.333 local terms energy: -108.750841 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -276.947263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.947263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.954779 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.449 local terms energy: -106.372326 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -20.088 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -267.644085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.644085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.154116 (E_RNA) where: Base-Base interactions energy: -160.407 where: short stacking energy: -80.230 Base-Backbone interact. energy: -0.066 local terms energy: -107.680969 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -24.649 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -447.729704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.729704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.906839 (E_RNA) where: Base-Base interactions energy: -303.410 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.273 local terms energy: -144.223457 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -418.646097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.646097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.733589 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -124.114 Base-Backbone interact. energy: 2.032 local terms energy: -140.887952 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -38.003 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -417.942495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.942495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.049529 (E_RNA) where: Base-Base interactions energy: -278.671 where: short stacking energy: -126.436 Base-Backbone interact. energy: -1.347 local terms energy: -138.030849 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -382.307810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.307810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836299 (E_RNA) where: Base-Base interactions energy: -253.601 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.020 local terms energy: -129.215963 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -37.877 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: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -301.484082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.631855 (E_RNA) where: Base-Base interactions energy: -179.980 where: short stacking energy: -86.988 Base-Backbone interact. energy: -0.588 local terms energy: -121.063781 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -24.121 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: 120 Temperature: 1.150000 Total energy: -338.408992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.408992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.701265 (E_RNA) where: Base-Base interactions energy: -223.566 where: short stacking energy: -101.648 Base-Backbone interact. energy: -0.112 local terms energy: -115.023648 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -31.094 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -282.563611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.563611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.813458 (E_RNA) where: Base-Base interactions energy: -165.742 where: short stacking energy: -84.651 Base-Backbone interact. energy: -0.844 local terms energy: -116.226796 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -265.002852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.002852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.659370 (E_RNA) where: Base-Base interactions energy: -152.393 where: short stacking energy: -70.027 Base-Backbone interact. energy: 0.975 local terms energy: -114.241108 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -268.700343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.700343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930481 (E_RNA) where: Base-Base interactions energy: -162.436 where: short stacking energy: -83.925 Base-Backbone interact. energy: 0.525 local terms energy: -107.019627 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -18.368 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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -285.440386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.440386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.473430 (E_RNA) where: Base-Base interactions energy: -166.767 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.327 local terms energy: -118.379353 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -447.605642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.605642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.860283 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.540 local terms energy: -136.662491 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -421.088834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.088834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.118367 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -124.686 Base-Backbone interact. energy: 0.445 local terms energy: -135.804235 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.447 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: 121 Temperature: 1.000000 Total energy: -395.344192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.344192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.666653 (E_RNA) where: Base-Base interactions energy: -261.476 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.303 local terms energy: -133.887436 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -39.072 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -387.063065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.063065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.268828 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -114.759 Base-Backbone interact. energy: -0.036 local terms energy: -128.091633 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -36.984 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -312.776210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.776210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925339 (E_RNA) where: Base-Base interactions energy: -190.152 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.115 local terms energy: -122.658250 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -29.937 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -334.625449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.625449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.639390 (E_RNA) where: Base-Base interactions energy: -220.170 where: short stacking energy: -95.381 Base-Backbone interact. energy: -0.569 local terms energy: -113.900983 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -269.980155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.980155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.068940 (E_RNA) where: Base-Base interactions energy: -160.769 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.699 local terms energy: -108.600192 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -279.817259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.817259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.229462 (E_RNA) where: Base-Base interactions energy: -171.503 where: short stacking energy: -78.683 Base-Backbone interact. energy: 0.938 local terms energy: -109.663793 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -17.032 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: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -261.025931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.025931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.668977 (E_RNA) where: Base-Base interactions energy: -162.307 where: short stacking energy: -83.043 Base-Backbone interact. energy: 0.570 local terms energy: -99.931647 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -265.700752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.700752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.875429 (E_RNA) where: Base-Base interactions energy: -166.092 where: short stacking energy: -80.392 Base-Backbone interact. energy: 0.115 local terms energy: -99.899039 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -442.061150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.061150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.061150 (E_RNA) where: Base-Base interactions energy: -297.982 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.004 local terms energy: -144.075038 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -394.043602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.043602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.122145 (E_RNA) where: Base-Base interactions energy: -265.494 where: short stacking energy: -113.707 Base-Backbone interact. energy: -0.254 local terms energy: -128.375019 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -396.120356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.120356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.277400 (E_RNA) where: Base-Base interactions energy: -265.873 where: short stacking energy: -119.512 Base-Backbone interact. energy: 0.549 local terms energy: -130.953351 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -35.960 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: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -401.422277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.422277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.671287 (E_RNA) where: Base-Base interactions energy: -261.508 where: short stacking energy: -103.688 Base-Backbone interact. energy: -0.793 local terms energy: -139.370259 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.467 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -336.304694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.304694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.311597 (E_RNA) where: Base-Base interactions energy: -219.259 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.153 local terms energy: -116.899422 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -20.481 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -292.078198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.078198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.191007 (E_RNA) where: Base-Base interactions energy: -170.956 where: short stacking energy: -90.633 Base-Backbone interact. energy: -0.421 local terms energy: -120.814401 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -25.727 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -283.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.233868 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -76.224 Base-Backbone interact. energy: -0.328 local terms energy: -112.040438 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -20.496 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -261.045826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.045826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.134432 (E_RNA) where: Base-Base interactions energy: -159.176 where: short stacking energy: -75.383 Base-Backbone interact. energy: 0.163 local terms energy: -102.121401 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -15.107 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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -277.322895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.322895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.453011 (E_RNA) where: Base-Base interactions energy: -170.294 where: short stacking energy: -85.735 Base-Backbone interact. energy: -0.363 local terms energy: -106.796091 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -21.599 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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -258.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.597691 (E_RNA) where: Base-Base interactions energy: -153.799 where: short stacking energy: -64.148 Base-Backbone interact. energy: -0.793 local terms energy: -104.005237 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -444.473601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.473601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.613103 (E_RNA) where: Base-Base interactions energy: -294.204 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.152 local terms energy: -150.257446 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -410.895285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.895285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.924356 (E_RNA) where: Base-Base interactions energy: -287.365 where: short stacking energy: -124.002 Base-Backbone interact. energy: 0.040 local terms energy: -123.598797 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -39.859 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: 123 Temperature: 1.000000 Total energy: -412.698847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.698847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.701490 (E_RNA) where: Base-Base interactions energy: -280.265 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.417 local terms energy: -132.018667 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -377.615802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.615802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.762739 (E_RNA) where: Base-Base interactions energy: -249.858 where: short stacking energy: -112.166 Base-Backbone interact. energy: -0.192 local terms energy: -127.713473 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -31.374 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: 123 Temperature: 1.100000 Total energy: -350.153682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.153682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.207060 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.196 local terms energy: -123.723131 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -279.219527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.219527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.535702 (E_RNA) where: Base-Base interactions energy: -167.064 where: short stacking energy: -87.525 Base-Backbone interact. energy: 0.644 local terms energy: -113.116323 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -303.030177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.030177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.086381 (E_RNA) where: Base-Base interactions energy: -189.571 where: short stacking energy: -76.046 Base-Backbone interact. energy: -0.323 local terms energy: -113.192958 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -266.816187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.816187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.574410 (E_RNA) where: Base-Base interactions energy: -158.152 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.209 local terms energy: -109.214008 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -275.481973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.481973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.485089 (E_RNA) where: Base-Base interactions energy: -162.476 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.216 local terms energy: -112.793402 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -251.559942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.559942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.042788 (E_RNA) where: Base-Base interactions energy: -147.555 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.440 local terms energy: -104.047165 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -415.145033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.145033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.253550 (E_RNA) where: Base-Base interactions energy: -279.892 where: short stacking energy: -120.646 Base-Backbone interact. energy: 0.020 local terms energy: -135.381994 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -38.722 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: 124 Temperature: 0.950000 Total energy: -433.740896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.740896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.821721 (E_RNA) where: Base-Base interactions energy: -292.472 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.509 local terms energy: -140.841636 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.127 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -404.798644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.798644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.040437 (E_RNA) where: Base-Base interactions energy: -289.131 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.018 local terms energy: -115.891278 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -34.601 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: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -380.279409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.279409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.729142 (E_RNA) where: Base-Base interactions energy: -251.927 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.869 local terms energy: -127.933199 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -31.573 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: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -361.010586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.010586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.101323 (E_RNA) where: Base-Base interactions energy: -235.924 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.502 local terms energy: -124.675094 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -284.192112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.192112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.258206 (E_RNA) where: Base-Base interactions energy: -178.886 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.728 local terms energy: -104.644473 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -19.279 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -288.557187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.557187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.603773 (E_RNA) where: Base-Base interactions energy: -170.599 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.127 local terms energy: -117.878152 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -24.586 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: 124 Temperature: 1.250000 Total energy: -276.919457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.919457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.198703 (E_RNA) where: Base-Base interactions energy: -164.803 where: short stacking energy: -84.457 Base-Backbone interact. energy: -0.079 local terms energy: -112.316936 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -250.606743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.606743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.694336 (E_RNA) where: Base-Base interactions energy: -154.083 where: short stacking energy: -69.082 Base-Backbone interact. energy: 0.247 local terms energy: -96.857951 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -237.159574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.159574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.192219 (E_RNA) where: Base-Base interactions energy: -141.657 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.660 local terms energy: -94.875469 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -411.633099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.633099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.981478 (E_RNA) where: Base-Base interactions energy: -280.910 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.496 local terms energy: -130.575168 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -442.721076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.721076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.759764 (E_RNA) where: Base-Base interactions energy: -302.293 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.059 local terms energy: -140.407024 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -413.042444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.042444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.124538 (E_RNA) where: Base-Base interactions energy: -279.388 where: short stacking energy: -122.057 Base-Backbone interact. energy: -0.076 local terms energy: -133.660642 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -38.326 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -394.693784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.693784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.793899 (E_RNA) where: Base-Base interactions energy: -259.728 where: short stacking energy: -112.505 Base-Backbone interact. energy: -0.057 local terms energy: -135.008940 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -352.888802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.888802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.049489 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -108.282 Base-Backbone interact. energy: 2.941 local terms energy: -124.860738 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -297.290470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.290470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.620062 (E_RNA) where: Base-Base interactions energy: -177.906 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.509 local terms energy: -119.204868 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -287.231952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.231952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.336584 (E_RNA) where: Base-Base interactions energy: -165.870 where: short stacking energy: -80.017 Base-Backbone interact. energy: -0.289 local terms energy: -121.177974 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -264.120963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.640921 (E_RNA) where: Base-Base interactions energy: -154.580 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.098 local terms energy: -109.962552 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -269.691537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.691537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.922357 (E_RNA) where: Base-Base interactions energy: -169.228 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.131 local terms energy: -100.563116 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -250.098278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.098278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.138437 (E_RNA) where: Base-Base interactions energy: -150.838 where: short stacking energy: -67.299 Base-Backbone interact. energy: -0.175 local terms energy: -99.126193 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -437.255107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.255107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.371049 (E_RNA) where: Base-Base interactions energy: -292.406 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.014 local terms energy: -144.951297 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -414.799681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.799681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.020026 (E_RNA) where: Base-Base interactions energy: -280.083 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.028 local terms energy: -134.909194 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -397.669996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.669996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.962609 (E_RNA) where: Base-Base interactions energy: -284.023 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.198 local terms energy: -113.741718 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -403.460977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.460977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.576208 (E_RNA) where: Base-Base interactions energy: -263.138 where: short stacking energy: -112.538 Base-Backbone interact. energy: -0.018 local terms energy: -140.420096 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -39.190 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -295.641859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.641859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.900140 (E_RNA) where: Base-Base interactions energy: -174.916 where: short stacking energy: -88.106 Base-Backbone interact. energy: -0.715 local terms energy: -120.268712 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -27.097 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -364.198727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.198727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.372679 (E_RNA) where: Base-Base interactions energy: -239.713 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.561 local terms energy: -124.098417 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -284.678777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.678777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.965343 (E_RNA) where: Base-Base interactions energy: -184.751 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.457 local terms energy: -99.757928 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -271.319232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.319232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.481555 (E_RNA) where: Base-Base interactions energy: -166.442 where: short stacking energy: -77.539 Base-Backbone interact. energy: -0.139 local terms energy: -104.900060 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -255.765633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.765633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.885751 (E_RNA) where: Base-Base interactions energy: -155.566 where: short stacking energy: -62.001 Base-Backbone interact. energy: 0.484 local terms energy: -100.803855 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -12.317 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -246.681191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.681191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.183341 (E_RNA) where: Base-Base interactions energy: -150.973 where: short stacking energy: -66.064 Base-Backbone interact. energy: 0.932 local terms energy: -97.142561 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -14.055 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -422.402105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.402105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.421836 (E_RNA) where: Base-Base interactions energy: -297.068 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.560 local terms energy: -124.794238 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -31.108 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -417.605181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.605181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.930466 (E_RNA) where: Base-Base interactions energy: -283.273 where: short stacking energy: -114.671 Base-Backbone interact. energy: 0.364 local terms energy: -135.021534 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -397.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.320516 (E_RNA) where: Base-Base interactions energy: -274.793 where: short stacking energy: -118.563 Base-Backbone interact. energy: 0.534 local terms energy: -123.062168 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -35.531 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -394.144710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.215680 (E_RNA) where: Base-Base interactions energy: -270.765 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.114 local terms energy: -123.336856 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -34.262 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -301.819104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.819104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.981500 (E_RNA) where: Base-Base interactions energy: -190.009 where: short stacking energy: -85.226 Base-Backbone interact. energy: -0.297 local terms energy: -111.674908 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -336.886696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.124844 (E_RNA) where: Base-Base interactions energy: -214.190 where: short stacking energy: -92.024 Base-Backbone interact. energy: 0.687 local terms energy: -123.621557 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -293.587383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.587383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.767592 (E_RNA) where: Base-Base interactions energy: -179.430 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.914 local terms energy: -113.423569 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -274.647289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.647289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.083741 (E_RNA) where: Base-Base interactions energy: -158.947 where: short stacking energy: -77.130 Base-Backbone interact. energy: -0.854 local terms energy: -115.281954 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -271.604718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.604718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.877977 (E_RNA) where: Base-Base interactions energy: -175.115 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.361 local terms energy: -96.402366 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -275.271221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.271221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.549736 (E_RNA) where: Base-Base interactions energy: -177.113 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.324 local terms energy: -98.112708 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -17.040 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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -425.581466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.581466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.708937 (E_RNA) where: Base-Base interactions energy: -286.768 where: short stacking energy: -119.462 Base-Backbone interact. energy: 0.657 local terms energy: -139.597961 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -427.915821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.915821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.919415 (E_RNA) where: Base-Base interactions energy: -284.434 where: short stacking energy: -106.485 Base-Backbone interact. energy: -1.244 local terms energy: -142.242346 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -31.330 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -412.643708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.643708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.725833 (E_RNA) where: Base-Base interactions energy: -285.260 where: short stacking energy: -119.855 Base-Backbone interact. energy: 1.952 local terms energy: -129.417758 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -384.643268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.643268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.668300 (E_RNA) where: Base-Base interactions energy: -248.725 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.390 local terms energy: -135.552984 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -33.593 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: 128 Temperature: 1.100000 Total energy: -358.066514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.066514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143281 (E_RNA) where: Base-Base interactions energy: -228.295 where: short stacking energy: -110.665 Base-Backbone interact. energy: -0.267 local terms energy: -129.581375 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -297.609512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.609512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.760386 (E_RNA) where: Base-Base interactions energy: -177.732 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.510 local terms energy: -119.518551 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -281.175277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.175277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.346140 (E_RNA) where: Base-Base interactions energy: -174.778 where: short stacking energy: -82.302 Base-Backbone interact. energy: 2.778 local terms energy: -109.345913 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -17.940 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -259.634603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.634603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.882765 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -74.082 Base-Backbone interact. energy: -0.344 local terms energy: -94.137048 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -21.464 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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -274.314323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.314323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.561964 (E_RNA) where: Base-Base interactions energy: -181.600 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.583 local terms energy: -92.379435 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -13.166 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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -252.601165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.601165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.418154 (E_RNA) where: Base-Base interactions energy: -146.205 where: short stacking energy: -62.478 Base-Backbone interact. energy: 1.533 local terms energy: -108.746328 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -429.242500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.242500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.569012 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -121.398 Base-Backbone interact. energy: -0.772 local terms energy: -140.263107 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -40.787 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: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -432.145891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.145891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.198336 (E_RNA) where: Base-Base interactions energy: -298.360 where: short stacking energy: -109.682 Base-Backbone interact. energy: 0.001 local terms energy: -133.839229 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -34.086 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -406.333588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.333588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.699801 (E_RNA) where: Base-Base interactions energy: -278.304 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.218 local terms energy: -128.178437 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -361.854163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.854163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.854163 (E_RNA) where: Base-Base interactions energy: -235.477 where: short stacking energy: -98.581 Base-Backbone interact. energy: 0.450 local terms energy: -126.826656 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -343.229677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.229677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.501410 (E_RNA) where: Base-Base interactions energy: -230.515 where: short stacking energy: -104.091 Base-Backbone interact. energy: -0.145 local terms energy: -112.841489 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -330.193624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.193624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.361641 (E_RNA) where: Base-Base interactions energy: -209.119 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.032 local terms energy: -121.210066 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -284.650052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.650052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.827515 (E_RNA) where: Base-Base interactions energy: -171.690 where: short stacking energy: -86.370 Base-Backbone interact. energy: -0.594 local terms energy: -112.543103 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -281.881941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.881941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.011767 (E_RNA) where: Base-Base interactions energy: -178.016 where: short stacking energy: -83.126 Base-Backbone interact. energy: -0.102 local terms energy: -103.894430 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -22.441 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -267.908269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.908269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.929004 (E_RNA) where: Base-Base interactions energy: -157.815 where: short stacking energy: -78.706 Base-Backbone interact. energy: 4.346 local terms energy: -114.460329 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -258.392108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.392108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.790475 (E_RNA) where: Base-Base interactions energy: -153.646 where: short stacking energy: -63.309 Base-Backbone interact. energy: -1.031 local terms energy: -104.113349 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -12.033 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: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -442.412513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.412513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.497515 (E_RNA) where: Base-Base interactions energy: -312.833 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.124 local terms energy: -129.540989 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -34.484 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -435.355953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.355953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.823025 (E_RNA) where: Base-Base interactions energy: -292.462 where: short stacking energy: -131.951 Base-Backbone interact. energy: -0.232 local terms energy: -143.129636 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -39.832 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -407.401156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.401156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.571698 (E_RNA) where: Base-Base interactions energy: -279.251 where: short stacking energy: -118.716 Base-Backbone interact. energy: -0.328 local terms energy: -127.992138 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -33.255 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: 130 Temperature: 1.050000 Total energy: -362.672943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.672943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750390 (E_RNA) where: Base-Base interactions energy: -254.950 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.937 local terms energy: -106.863363 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -374.998277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.998277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.046310 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -103.462 Base-Backbone interact. energy: -0.368 local terms energy: -129.215379 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -32.551 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -324.525461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.525461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.609549 (E_RNA) where: Base-Base interactions energy: -213.050 where: short stacking energy: -91.537 Base-Backbone interact. energy: 0.042 local terms energy: -111.601096 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.458 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: 130 Temperature: 1.200000 Total energy: -273.013752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.013752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.253996 (E_RNA) where: Base-Base interactions energy: -159.200 where: short stacking energy: -74.455 Base-Backbone interact. energy: 0.494 local terms energy: -114.547840 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -22.819 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: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -278.105529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.105529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146872 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.104 local terms energy: -104.098054 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -274.063188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.063188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.202493 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -74.589 Base-Backbone interact. energy: -0.984 local terms energy: -109.903287 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -21.613 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -266.268237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.268237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.454329 (E_RNA) where: Base-Base interactions energy: -165.098 where: short stacking energy: -78.504 Base-Backbone interact. energy: -0.510 local terms energy: -100.845928 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -449.301577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.301577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.590296 (E_RNA) where: Base-Base interactions energy: -306.820 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.390 local terms energy: -142.381100 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -33.394 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -441.486463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.486463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.526052 (E_RNA) where: Base-Base interactions energy: -300.700 where: short stacking energy: -126.677 Base-Backbone interact. energy: -0.513 local terms energy: -140.313427 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.301 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -400.026936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.026936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.169570 (E_RNA) where: Base-Base interactions energy: -273.028 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.310 local terms energy: -126.832397 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -375.204556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.204556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.217360 (E_RNA) where: Base-Base interactions energy: -250.569 where: short stacking energy: -101.803 Base-Backbone interact. energy: -0.632 local terms energy: -124.016569 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -358.510401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.510401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.703804 (E_RNA) where: Base-Base interactions energy: -242.613 where: short stacking energy: -102.578 Base-Backbone interact. energy: 0.354 local terms energy: -116.444467 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -27.731 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: 131 Temperature: 1.150000 Total energy: -281.607188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.918566 (E_RNA) where: Base-Base interactions energy: -164.749 where: short stacking energy: -76.088 Base-Backbone interact. energy: -0.040 local terms energy: -117.129143 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -21.834 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -273.740525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.740525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.927771 (E_RNA) where: Base-Base interactions energy: -168.571 where: short stacking energy: -78.081 Base-Backbone interact. energy: -0.238 local terms energy: -105.119394 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -20.290 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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -266.859877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.859877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.954071 (E_RNA) where: Base-Base interactions energy: -171.651 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.806 local terms energy: -94.497180 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -17.907 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -264.732181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.732181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.752720 (E_RNA) where: Base-Base interactions energy: -169.118 where: short stacking energy: -75.847 Base-Backbone interact. energy: -0.242 local terms energy: -95.393476 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -258.029417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.029417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.459055 (E_RNA) where: Base-Base interactions energy: -152.188 where: short stacking energy: -72.961 Base-Backbone interact. energy: 2.966 local terms energy: -109.237537 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -446.821047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.821047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.902083 (E_RNA) where: Base-Base interactions energy: -315.900 where: short stacking energy: -119.978 Base-Backbone interact. energy: 0.679 local terms energy: -131.681270 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -431.231758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.231758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.239157 (E_RNA) where: Base-Base interactions energy: -290.468 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.103 local terms energy: -140.667990 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -407.080969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.080969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.113051 (E_RNA) where: Base-Base interactions energy: -276.980 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.241 local terms energy: -129.891401 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -32.605 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -348.898530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.898530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.898530 (E_RNA) where: Base-Base interactions energy: -222.320 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.183 local terms energy: -126.395889 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -32.737 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: 132 Temperature: 1.100000 Total energy: -360.060155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.060155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.187135 (E_RNA) where: Base-Base interactions energy: -236.626 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.583 local terms energy: -122.978106 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -297.236460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.236460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.454583 (E_RNA) where: Base-Base interactions energy: -178.522 where: short stacking energy: -88.722 Base-Backbone interact. energy: -0.006 local terms energy: -118.926203 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -303.599125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.599125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037444 (E_RNA) where: Base-Base interactions energy: -179.943 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.205 local terms energy: -123.889847 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -29.750 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -268.187988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.187988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.268287 (E_RNA) where: Base-Base interactions energy: -155.330 where: short stacking energy: -75.065 Base-Backbone interact. energy: 0.035 local terms energy: -112.973423 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -258.506216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.506216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.711961 (E_RNA) where: Base-Base interactions energy: -165.021 where: short stacking energy: -68.453 Base-Backbone interact. energy: -0.809 local terms energy: -92.882545 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -251.600596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.600596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.996598 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -70.691 Base-Backbone interact. energy: 0.109 local terms energy: -101.247542 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -438.473147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.473147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.807863 (E_RNA) where: Base-Base interactions energy: -304.584 where: short stacking energy: -114.802 Base-Backbone interact. energy: 1.725 local terms energy: -135.948379 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -432.090768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.090768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.244876 (E_RNA) where: Base-Base interactions energy: -287.614 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.187 local terms energy: -144.443937 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -41.753 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -408.207095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.207095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.389505 (E_RNA) where: Base-Base interactions energy: -275.690 where: short stacking energy: -120.560 Base-Backbone interact. energy: 0.261 local terms energy: -132.960813 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -32.414 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -404.911667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.911667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.026522 (E_RNA) where: Base-Base interactions energy: -270.580 where: short stacking energy: -110.554 Base-Backbone interact. energy: -0.179 local terms energy: -134.266649 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -35.455 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: 133 Temperature: 1.100000 Total energy: -343.562895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.562895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.864234 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -95.318 Base-Backbone interact. energy: 0.166 local terms energy: -122.980820 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -24.728 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: 133 Temperature: 1.150000 Total energy: -299.959902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.959902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.184504 (E_RNA) where: Base-Base interactions energy: -180.448 where: short stacking energy: -88.945 Base-Backbone interact. energy: -0.404 local terms energy: -119.332587 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -23.238 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: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -306.428318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.428318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.501978 (E_RNA) where: Base-Base interactions energy: -201.129 where: short stacking energy: -89.785 Base-Backbone interact. energy: -0.390 local terms energy: -104.983553 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -274.122578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.122578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.178366 (E_RNA) where: Base-Base interactions energy: -173.977 where: short stacking energy: -88.944 Base-Backbone interact. energy: -0.416 local terms energy: -99.784738 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -19.755 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -254.416826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.416826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.903622 (E_RNA) where: Base-Base interactions energy: -158.172 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.379 local terms energy: -96.352493 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -20.407 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: 133 Temperature: 1.350000 Total energy: -255.047650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.047650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.151590 (E_RNA) where: Base-Base interactions energy: -158.132 where: short stacking energy: -65.200 Base-Backbone interact. energy: -1.208 local terms energy: -95.811463 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -438.262356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.262356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.281989 (E_RNA) where: Base-Base interactions energy: -301.849 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.264 local terms energy: -136.169144 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -432.582006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.582006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.800647 (E_RNA) where: Base-Base interactions energy: -292.001 where: short stacking energy: -133.859 Base-Backbone interact. energy: 0.576 local terms energy: -141.375176 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -410.561113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.561113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.758076 (E_RNA) where: Base-Base interactions energy: -277.595 where: short stacking energy: -126.812 Base-Backbone interact. energy: -0.144 local terms energy: -133.018549 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -413.866005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.866005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.872343 (E_RNA) where: Base-Base interactions energy: -278.317 where: short stacking energy: -116.658 Base-Backbone interact. energy: -0.173 local terms energy: -135.381898 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -34.868 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -319.204942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.204942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.311554 (E_RNA) where: Base-Base interactions energy: -195.936 where: short stacking energy: -96.663 Base-Backbone interact. energy: -0.572 local terms energy: -122.803465 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -344.481836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.481836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.572741 (E_RNA) where: Base-Base interactions energy: -239.245 where: short stacking energy: -100.067 Base-Backbone interact. energy: 0.080 local terms energy: -105.407459 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -300.895017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.895017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.899160 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -83.505 Base-Backbone interact. energy: -0.357 local terms energy: -114.816066 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -285.641796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.641796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.792766 (E_RNA) where: Base-Base interactions energy: -181.325 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.183 local terms energy: -104.285682 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -258.647875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.647875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.887570 (E_RNA) where: Base-Base interactions energy: -157.253 where: short stacking energy: -68.221 Base-Backbone interact. energy: -0.850 local terms energy: -100.785497 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -256.234649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.234649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.362861 (E_RNA) where: Base-Base interactions energy: -155.379 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.681 local terms energy: -100.302613 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -430.334975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.334975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.458633 (E_RNA) where: Base-Base interactions energy: -290.590 where: short stacking energy: -109.285 Base-Backbone interact. energy: 0.339 local terms energy: -140.207515 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -446.345119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.345119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.613240 (E_RNA) where: Base-Base interactions energy: -310.694 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.644 local terms energy: -135.274897 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -406.342136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.342136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.600090 (E_RNA) where: Base-Base interactions energy: -289.286 where: short stacking energy: -114.163 Base-Backbone interact. energy: -0.231 local terms energy: -117.083397 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -398.539666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.539666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.625550 (E_RNA) where: Base-Base interactions energy: -269.892 where: short stacking energy: -107.071 Base-Backbone interact. energy: -0.921 local terms energy: -127.812539 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -305.109465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.109465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.451779 (E_RNA) where: Base-Base interactions energy: -182.468 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.121 local terms energy: -122.862547 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -351.453478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.453478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.745520 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -94.978 Base-Backbone interact. energy: -1.043 local terms energy: -116.879092 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -28.550 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -293.327549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.327549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.736888 (E_RNA) where: Base-Base interactions energy: -190.210 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.590 local terms energy: -102.937255 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -273.118276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.118276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.557060 (E_RNA) where: Base-Base interactions energy: -160.442 where: short stacking energy: -72.021 Base-Backbone interact. energy: -0.203 local terms energy: -112.911754 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -256.809133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.150954 (E_RNA) where: Base-Base interactions energy: -151.466 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.273 local terms energy: -105.412802 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -19.037 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: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -243.424425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.424425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.986453 (E_RNA) where: Base-Base interactions energy: -154.038 where: short stacking energy: -71.249 Base-Backbone interact. energy: 1.941 local terms energy: -91.889346 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -12.330 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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -448.066021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.066021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.143599 (E_RNA) where: Base-Base interactions energy: -306.777 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.672 local terms energy: -140.694037 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -39.749 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -414.627200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.627200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.031265 (E_RNA) where: Base-Base interactions energy: -286.053 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.626 local terms energy: -128.351528 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -402.212694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.212694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.313731 (E_RNA) where: Base-Base interactions energy: -267.686 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.140 local terms energy: -134.487672 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -395.825010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.825010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.858666 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -109.008 Base-Backbone interact. energy: -0.469 local terms energy: -125.786429 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -354.400992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.400992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.520762 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.109 local terms energy: -120.795622 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -291.458318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.458318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.541719 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -83.466 Base-Backbone interact. energy: -1.325 local terms energy: -109.053244 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -287.305571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.305571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.319177 (E_RNA) where: Base-Base interactions energy: -168.478 where: short stacking energy: -76.635 Base-Backbone interact. energy: -0.723 local terms energy: -118.118273 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -283.900749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.900749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.029420 (E_RNA) where: Base-Base interactions energy: -171.732 where: short stacking energy: -85.878 Base-Backbone interact. energy: -0.275 local terms energy: -112.022141 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -263.134559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.134559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.555178 (E_RNA) where: Base-Base interactions energy: -157.119 where: short stacking energy: -72.218 Base-Backbone interact. energy: -0.650 local terms energy: -105.785529 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -251.109427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.109427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.481850 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -49.865 Base-Backbone interact. energy: -0.643 local terms energy: -95.504571 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -442.422553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.422553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.581581 (E_RNA) where: Base-Base interactions energy: -297.678 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.030 local terms energy: -144.873389 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -41.370 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -417.950141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.950141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.477182 (E_RNA) where: Base-Base interactions energy: -280.745 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.082 local terms energy: -137.650729 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -32.465 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: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -417.755066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.755066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.760759 (E_RNA) where: Base-Base interactions energy: -291.515 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.308 local terms energy: -125.938181 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -32.997 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -397.776600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.776600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.790568 (E_RNA) where: Base-Base interactions energy: -262.351 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.314 local terms energy: -135.125781 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -27.077 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -329.749039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.749039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756627 (E_RNA) where: Base-Base interactions energy: -206.783 where: short stacking energy: -95.387 Base-Backbone interact. energy: -0.148 local terms energy: -122.826286 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -23.344 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -293.983964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.983964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.405461 (E_RNA) where: Base-Base interactions energy: -181.983 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.517 local terms energy: -111.904958 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -275.024067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.024067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.086309 (E_RNA) where: Base-Base interactions energy: -156.226 where: short stacking energy: -73.210 Base-Backbone interact. energy: 0.389 local terms energy: -119.248665 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -19.194 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: 137 Temperature: 1.250000 Total energy: -272.666478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.666478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.932742 (E_RNA) where: Base-Base interactions energy: -156.037 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.370 local terms energy: -116.526385 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -21.287 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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -259.294960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.294960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.318003 (E_RNA) where: Base-Base interactions energy: -164.098 where: short stacking energy: -80.702 Base-Backbone interact. energy: 0.235 local terms energy: -95.455134 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -14.323 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -259.184080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.184080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.376743 (E_RNA) where: Base-Base interactions energy: -151.990 where: short stacking energy: -73.876 Base-Backbone interact. energy: -0.355 local terms energy: -107.031531 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -442.003690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.003690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.115648 (E_RNA) where: Base-Base interactions energy: -296.367 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.191 local terms energy: -145.557686 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -402.650941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.650941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.763446 (E_RNA) where: Base-Base interactions energy: -263.852 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.248 local terms energy: -138.663185 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -38.947 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: 138 Temperature: 1.000000 Total energy: -409.069200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.069200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.115697 (E_RNA) where: Base-Base interactions energy: -275.763 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.214 local terms energy: -133.138442 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -27.652 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: 138 Temperature: 1.050000 Total energy: -394.274411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.274411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.345590 (E_RNA) where: Base-Base interactions energy: -266.129 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.527 local terms energy: -127.689659 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -30.733 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -303.119939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.119939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.177110 (E_RNA) where: Base-Base interactions energy: -188.324 where: short stacking energy: -90.870 Base-Backbone interact. energy: -0.251 local terms energy: -114.602147 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -29.189 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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -349.621457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.621457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678698 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -99.441 Base-Backbone interact. energy: -0.362 local terms energy: -126.948898 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -295.143996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.143996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.242573 (E_RNA) where: Base-Base interactions energy: -168.837 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.836 local terms energy: -125.569392 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -28.056 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -298.393291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.393291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.393291 (E_RNA) where: Base-Base interactions energy: -183.131 where: short stacking energy: -95.010 Base-Backbone interact. energy: 0.526 local terms energy: -115.787882 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -26.110 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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -248.994847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.994847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.019316 (E_RNA) where: Base-Base interactions energy: -149.642 where: short stacking energy: -58.551 Base-Backbone interact. energy: 0.920 local terms energy: -100.297746 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -254.806211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.806211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.962437 (E_RNA) where: Base-Base interactions energy: -157.068 where: short stacking energy: -73.130 Base-Backbone interact. energy: 0.596 local terms energy: -98.490453 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -20.702 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -445.227457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.227457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.400531 (E_RNA) where: Base-Base interactions energy: -297.574 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.002 local terms energy: -147.824850 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -44.572 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -393.259619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.259619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.455360 (E_RNA) where: Base-Base interactions energy: -268.120 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.148 local terms energy: -125.188030 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -30.663 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -421.775239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.775239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.998203 (E_RNA) where: Base-Base interactions energy: -286.609 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.494 local terms energy: -134.894672 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -396.370474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.370474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.946791 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -107.273 Base-Backbone interact. energy: -0.483 local terms energy: -129.899386 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -32.084 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -316.101836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.101836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.329647 (E_RNA) where: Base-Base interactions energy: -198.870 where: short stacking energy: -99.150 Base-Backbone interact. energy: -0.249 local terms energy: -117.210512 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -341.606630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.606630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.793358 (E_RNA) where: Base-Base interactions energy: -230.115 where: short stacking energy: -102.674 Base-Backbone interact. energy: -0.330 local terms energy: -111.347695 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -24.011 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -281.998548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.998548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.034719 (E_RNA) where: Base-Base interactions energy: -171.175 where: short stacking energy: -82.258 Base-Backbone interact. energy: 0.465 local terms energy: -111.324779 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -270.697312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.697312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.057312 (E_RNA) where: Base-Base interactions energy: -170.102 where: short stacking energy: -85.878 Base-Backbone interact. energy: -0.435 local terms energy: -100.520521 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -267.834322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.834322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.915207 (E_RNA) where: Base-Base interactions energy: -173.345 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.238 local terms energy: -94.332424 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -20.268 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: 139 Temperature: 1.350000 Total energy: -244.972649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.972649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.987087 (E_RNA) where: Base-Base interactions energy: -153.855 where: short stacking energy: -71.625 Base-Backbone interact. energy: -0.231 local terms energy: -90.901432 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -464.063702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.063702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.073915 (E_RNA) where: Base-Base interactions energy: -305.737 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.083 local terms energy: -158.254361 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -43.596 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -410.302816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.302816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.487834 (E_RNA) where: Base-Base interactions energy: -272.782 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.154 local terms energy: -137.552332 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -35.038 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: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -396.253595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.253595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.473220 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -114.300 Base-Backbone interact. energy: -0.300 local terms energy: -131.639576 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -409.474049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.474049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.807226 (E_RNA) where: Base-Base interactions energy: -284.318 where: short stacking energy: -127.414 Base-Backbone interact. energy: 0.296 local terms energy: -125.785312 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -361.621940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.621940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.868675 (E_RNA) where: Base-Base interactions energy: -236.317 where: short stacking energy: -101.961 Base-Backbone interact. energy: 0.376 local terms energy: -125.927904 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -32.202 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: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -298.913840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.913840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.003678 (E_RNA) where: Base-Base interactions energy: -177.328 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.246 local terms energy: -121.429617 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -284.806383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.806383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.022507 (E_RNA) where: Base-Base interactions energy: -164.398 where: short stacking energy: -74.494 Base-Backbone interact. energy: -0.636 local terms energy: -119.988438 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -18.462 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: 140 Temperature: 1.250000 Total energy: -283.020328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.020328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.067446 (E_RNA) where: Base-Base interactions energy: -172.745 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.088 local terms energy: -110.234152 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -24.587 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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -268.030430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.030430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.098198 (E_RNA) where: Base-Base interactions energy: -161.601 where: short stacking energy: -82.849 Base-Backbone interact. energy: -0.145 local terms energy: -106.352424 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -17.863 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -218.145525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.145525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.865347 (E_RNA) where: Base-Base interactions energy: -143.075 where: short stacking energy: -67.924 Base-Backbone interact. energy: 0.100 local terms energy: -78.889750 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -445.698116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.698116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.992081 (E_RNA) where: Base-Base interactions energy: -306.489 where: short stacking energy: -134.392 Base-Backbone interact. energy: 0.239 local terms energy: -139.742061 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -43.502 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -410.431567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.431567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.494104 (E_RNA) where: Base-Base interactions energy: -281.126 where: short stacking energy: -122.266 Base-Backbone interact. energy: 2.816 local terms energy: -132.183339 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -381.368520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.368520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.482327 (E_RNA) where: Base-Base interactions energy: -250.291 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.114 local terms energy: -131.077592 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -34.327 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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -423.616638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.616638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.626770 (E_RNA) where: Base-Base interactions energy: -288.964 where: short stacking energy: -124.125 Base-Backbone interact. energy: 1.696 local terms energy: -136.359413 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -346.674727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.674727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.680097 (E_RNA) where: Base-Base interactions energy: -229.307 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.031 local terms energy: -117.342708 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -26.225 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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -300.663913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.663913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.925583 (E_RNA) where: Base-Base interactions energy: -192.710 where: short stacking energy: -103.417 Base-Backbone interact. energy: -0.184 local terms energy: -108.032265 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -20.763 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: 141 Temperature: 1.200000 Total energy: -295.226506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.226506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.336225 (E_RNA) where: Base-Base interactions energy: -182.882 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.085 local terms energy: -112.369605 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -19.791 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -291.449077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.449077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.591689 (E_RNA) where: Base-Base interactions energy: -178.003 where: short stacking energy: -93.323 Base-Backbone interact. energy: 0.390 local terms energy: -113.978955 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -26.565 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -248.623332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.623332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.805381 (E_RNA) where: Base-Base interactions energy: -148.471 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.690 local terms energy: -99.644354 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -15.017 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -218.005581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.005581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.733898 (E_RNA) where: Base-Base interactions energy: -144.198 where: short stacking energy: -71.118 Base-Backbone interact. energy: 2.474 local terms energy: -79.010295 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -450.484108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.484108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.691065 (E_RNA) where: Base-Base interactions energy: -299.251 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.029 local terms energy: -151.411209 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -45.403 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: 142 Temperature: 0.950000 Total energy: -409.032191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.032191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.092938 (E_RNA) where: Base-Base interactions energy: -276.721 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.514 local terms energy: -131.858662 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -30.077 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: 142 Temperature: 1.000000 Total energy: -426.786070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.786070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.921579 (E_RNA) where: Base-Base interactions energy: -285.891 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.133 local terms energy: -140.898313 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -43.212 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -375.764882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.764882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.791562 (E_RNA) where: Base-Base interactions energy: -256.152 where: short stacking energy: -101.038 Base-Backbone interact. energy: -0.105 local terms energy: -119.535163 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -32.289 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: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -353.520784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.520784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.598216 (E_RNA) where: Base-Base interactions energy: -228.849 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.227 local terms energy: -124.522408 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -301.527971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.527971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.596299 (E_RNA) where: Base-Base interactions energy: -187.509 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.088 local terms energy: -113.999242 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -282.924524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.924524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.115261 (E_RNA) where: Base-Base interactions energy: -173.952 where: short stacking energy: -76.323 Base-Backbone interact. energy: -0.108 local terms energy: -109.055423 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -283.077505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.077505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.157200 (E_RNA) where: Base-Base interactions energy: -174.383 where: short stacking energy: -86.555 Base-Backbone interact. energy: 0.002 local terms energy: -108.776353 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -252.208285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.208285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.633830 (E_RNA) where: Base-Base interactions energy: -150.472 where: short stacking energy: -72.016 Base-Backbone interact. energy: 2.172 local terms energy: -104.333679 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -16.578 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -237.703925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.703925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.835101 (E_RNA) where: Base-Base interactions energy: -139.271 where: short stacking energy: -60.435 Base-Backbone interact. energy: 1.590 local terms energy: -100.153607 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -14.971 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: 143 Temperature: 0.900000 Total energy: -447.529304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.529304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.765129 (E_RNA) where: Base-Base interactions energy: -299.378 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.789 local terms energy: -147.598109 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -431.972012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.972012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.148248 (E_RNA) where: Base-Base interactions energy: -290.145 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.014 local terms energy: -141.988681 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -40.097 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -397.735373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.735373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.160836 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.824 local terms energy: -130.169906 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -33.797 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -402.969473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.969473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.139270 (E_RNA) where: Base-Base interactions energy: -274.491 where: short stacking energy: -110.101 Base-Backbone interact. energy: -0.259 local terms energy: -128.389388 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -353.678286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.678286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.916937 (E_RNA) where: Base-Base interactions energy: -233.314 where: short stacking energy: -101.199 Base-Backbone interact. energy: -0.030 local terms energy: -120.572789 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -338.307517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.307517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.486348 (E_RNA) where: Base-Base interactions energy: -216.511 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.087 local terms energy: -121.888172 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -27.316 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -282.404468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.404468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929921 (E_RNA) where: Base-Base interactions energy: -180.106 where: short stacking energy: -92.737 Base-Backbone interact. energy: -0.039 local terms energy: -102.785321 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -280.690110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.690110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.900455 (E_RNA) where: Base-Base interactions energy: -170.123 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.360 local terms energy: -110.418040 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -270.937994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.937994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.184026 (E_RNA) where: Base-Base interactions energy: -169.263 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.118 local terms energy: -101.802882 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -27.515 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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -254.438378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.438378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.567569 (E_RNA) where: Base-Base interactions energy: -163.052 where: short stacking energy: -66.747 Base-Backbone interact. energy: -0.494 local terms energy: -91.021783 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -448.659710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.659710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.829411 (E_RNA) where: Base-Base interactions energy: -298.808 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.022 local terms energy: -149.999577 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -436.652063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.664467 (E_RNA) where: Base-Base interactions energy: -290.461 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.004 local terms energy: -146.199494 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -407.382353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.382353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.507089 (E_RNA) where: Base-Base interactions energy: -273.582 where: short stacking energy: -108.984 Base-Backbone interact. energy: 0.544 local terms energy: -134.468527 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -394.743201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.817604 (E_RNA) where: Base-Base interactions energy: -266.923 where: short stacking energy: -118.840 Base-Backbone interact. energy: 1.458 local terms energy: -129.352243 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -351.183443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.183443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.345378 (E_RNA) where: Base-Base interactions energy: -225.724 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.269 local terms energy: -125.352884 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -326.904536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.904536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.279055 (E_RNA) where: Base-Base interactions energy: -216.203 where: short stacking energy: -93.002 Base-Backbone interact. energy: -0.636 local terms energy: -110.440132 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -22.527 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -288.353638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.353638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.386482 (E_RNA) where: Base-Base interactions energy: -185.305 where: short stacking energy: -84.704 Base-Backbone interact. energy: -0.057 local terms energy: -103.024259 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -258.200614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.200614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.315857 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.407 local terms energy: -99.197158 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -272.845069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.845069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.851070 (E_RNA) where: Base-Base interactions energy: -158.376 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.201 local terms energy: -114.274526 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -23.459 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -263.581014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.581014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.840350 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -79.832 Base-Backbone interact. energy: -1.118 local terms energy: -98.672380 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -451.140760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.140760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.402894 (E_RNA) where: Base-Base interactions energy: -302.166 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.615 local terms energy: -148.621396 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -43.440 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -431.572071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.572071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.796107 (E_RNA) where: Base-Base interactions energy: -298.495 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.240 local terms energy: -133.060558 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -45.400 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -418.551610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.551610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.747849 (E_RNA) where: Base-Base interactions energy: -274.338 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.740 local terms energy: -143.669248 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -379.675261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.675261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.809768 (E_RNA) where: Base-Base interactions energy: -263.276 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.417 local terms energy: -116.116376 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -351.557840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.557840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.587572 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.075 local terms energy: -119.999730 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -27.522 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -292.086847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.086847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.138554 (E_RNA) where: Base-Base interactions energy: -182.442 where: short stacking energy: -90.919 Base-Backbone interact. energy: -0.376 local terms energy: -109.320874 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -290.790964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.790964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.981746 (E_RNA) where: Base-Base interactions energy: -182.931 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.635 local terms energy: -107.415735 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -289.550229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.550229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.653969 (E_RNA) where: Base-Base interactions energy: -177.761 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.525 local terms energy: -111.367527 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -27.247 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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -260.861389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.861389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.997330 (E_RNA) where: Base-Base interactions energy: -168.331 where: short stacking energy: -77.638 Base-Backbone interact. energy: 0.007 local terms energy: -92.673811 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -16.014 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: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -251.245740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.245740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.511095 (E_RNA) where: Base-Base interactions energy: -135.171 where: short stacking energy: -61.792 Base-Backbone interact. energy: 0.101 local terms energy: -116.441840 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -451.243103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.243103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.748398 (E_RNA) where: Base-Base interactions energy: -304.836 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.086 local terms energy: -146.826155 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -448.024008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.024008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114751 (E_RNA) where: Base-Base interactions energy: -301.187 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.033 local terms energy: -146.894997 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -393.129549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.168422 (E_RNA) where: Base-Base interactions energy: -280.253 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.230 local terms energy: -112.685161 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -33.733 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: 146 Temperature: 1.050000 Total energy: -398.207210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.207210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.539423 (E_RNA) where: Base-Base interactions energy: -275.728 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.532 local terms energy: -122.279376 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -34.078 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -352.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.291843 (E_RNA) where: Base-Base interactions energy: -225.456 where: short stacking energy: -99.666 Base-Backbone interact. energy: 0.915 local terms energy: -127.751692 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -28.539 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: 146 Temperature: 1.150000 Total energy: -299.493322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.493322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.561107 (E_RNA) where: Base-Base interactions energy: -174.058 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.726 local terms energy: -124.777216 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -296.139880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.139880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.704244 (E_RNA) where: Base-Base interactions energy: -183.269 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.753 local terms energy: -112.682516 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -284.135476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.135476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.326157 (E_RNA) where: Base-Base interactions energy: -170.483 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.278 local terms energy: -113.565318 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -25.993 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -258.679066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.679066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.067301 (E_RNA) where: Base-Base interactions energy: -155.053 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.392 local terms energy: -103.622722 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -267.855064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.855064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.183312 (E_RNA) where: Base-Base interactions energy: -160.638 where: short stacking energy: -82.120 Base-Backbone interact. energy: 1.118 local terms energy: -108.663000 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -20.307 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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -457.634450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.634450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.680909 (E_RNA) where: Base-Base interactions energy: -303.790 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.055 local terms energy: -153.835476 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -40.657 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -438.691700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.691700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.790239 (E_RNA) where: Base-Base interactions energy: -302.622 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.091 local terms energy: -136.077345 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -390.707334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.707334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.794884 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -105.566 Base-Backbone interact. energy: 3.382 local terms energy: -138.728356 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -378.639389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.639389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.746784 (E_RNA) where: Base-Base interactions energy: -238.741 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.521 local terms energy: -139.484308 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -33.214 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -380.290585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.290585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.360811 (E_RNA) where: Base-Base interactions energy: -262.870 where: short stacking energy: -108.904 Base-Backbone interact. energy: -0.056 local terms energy: -117.434564 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -35.214 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -297.641396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.641396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.025512 (E_RNA) where: Base-Base interactions energy: -175.444 where: short stacking energy: -94.917 Base-Backbone interact. energy: -0.617 local terms energy: -121.964766 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -25.928 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -279.814020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.814020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.287683 (E_RNA) where: Base-Base interactions energy: -166.591 where: short stacking energy: -80.698 Base-Backbone interact. energy: -0.148 local terms energy: -113.548345 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -20.880 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -260.685914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.685914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.385341 (E_RNA) where: Base-Base interactions energy: -157.335 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.173 local terms energy: -103.877771 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -281.804077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.804077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.967689 (E_RNA) where: Base-Base interactions energy: -172.435 where: short stacking energy: -85.873 Base-Backbone interact. energy: 0.023 local terms energy: -109.556125 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -249.949924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.949924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.165396 (E_RNA) where: Base-Base interactions energy: -156.677 where: short stacking energy: -70.458 Base-Backbone interact. energy: 1.094 local terms energy: -94.582802 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -443.409897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.409897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.498030 (E_RNA) where: Base-Base interactions energy: -306.231 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.703 local terms energy: -136.564568 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -41.473 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -447.986317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.986317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.335411 (E_RNA) where: Base-Base interactions energy: -299.514 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.046 local terms energy: -148.774881 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -46.322 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -379.355519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.355519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.466478 (E_RNA) where: Base-Base interactions energy: -236.517 where: short stacking energy: -105.850 Base-Backbone interact. energy: -0.632 local terms energy: -142.317992 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -391.585874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.585874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.647889 (E_RNA) where: Base-Base interactions energy: -270.885 where: short stacking energy: -113.678 Base-Backbone interact. energy: 0.712 local terms energy: -121.475599 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -389.526023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.526023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.534142 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.155 local terms energy: -120.136768 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -36.401 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -292.804346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.804346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.865565 (E_RNA) where: Base-Base interactions energy: -181.210 where: short stacking energy: -86.717 Base-Backbone interact. energy: 0.207 local terms energy: -111.862762 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -262.765810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.765810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.816643 (E_RNA) where: Base-Base interactions energy: -167.284 where: short stacking energy: -73.975 Base-Backbone interact. energy: -0.622 local terms energy: -94.910539 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -13.950 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: 148 Temperature: 1.250000 Total energy: -277.170490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.170490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.329104 (E_RNA) where: Base-Base interactions energy: -172.496 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.333 local terms energy: -104.499589 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -19.586 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -261.858442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.858442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.941195 (E_RNA) where: Base-Base interactions energy: -168.823 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.170 local terms energy: -92.947826 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -25.239 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: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -266.011736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.011736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.070144 (E_RNA) where: Base-Base interactions energy: -168.414 where: short stacking energy: -77.159 Base-Backbone interact. energy: 0.432 local terms energy: -98.087855 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -446.032498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.032498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.077732 (E_RNA) where: Base-Base interactions energy: -292.358 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.079 local terms energy: -153.640255 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -434.505578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.505578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.576866 (E_RNA) where: Base-Base interactions energy: -298.206 where: short stacking energy: -128.621 Base-Backbone interact. energy: 1.534 local terms energy: -137.904057 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -41.669 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -386.168464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.168464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.506453 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.705 local terms energy: -136.565332 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -403.484159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.484159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.527236 (E_RNA) where: Base-Base interactions energy: -267.214 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.055 local terms energy: -136.257917 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -35.645 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: 149 Temperature: 1.100000 Total energy: -373.038888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.038888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.640090 (E_RNA) where: Base-Base interactions energy: -254.728 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.320 local terms energy: -118.591779 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -295.131326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.131326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.260556 (E_RNA) where: Base-Base interactions energy: -172.743 where: short stacking energy: -81.404 Base-Backbone interact. energy: -0.312 local terms energy: -122.205371 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -282.756710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.756710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.163073 (E_RNA) where: Base-Base interactions energy: -169.566 where: short stacking energy: -83.891 Base-Backbone interact. energy: 0.002 local terms energy: -113.599147 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -23.031 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -272.650843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.650843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.057978 (E_RNA) where: Base-Base interactions energy: -164.434 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.631 local terms energy: -107.993445 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -20.135 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -278.534918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.534918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.560222 (E_RNA) where: Base-Base interactions energy: -169.059 where: short stacking energy: -78.097 Base-Backbone interact. energy: -1.194 local terms energy: -108.307088 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -21.833 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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -246.499555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.499555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.545466 (E_RNA) where: Base-Base interactions energy: -150.836 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.372 local terms energy: -95.337178 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -7.607 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: 150 Temperature: 0.900000 Total energy: -460.719162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.719162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.898985 (E_RNA) where: Base-Base interactions energy: -305.008 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.035 local terms energy: -155.856246 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -435.966067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.966067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.991611 (E_RNA) where: Base-Base interactions energy: -294.417 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.006 local terms energy: -141.569107 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -410.184986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.184986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.389763 (E_RNA) where: Base-Base interactions energy: -268.908 where: short stacking energy: -119.838 Base-Backbone interact. energy: -0.029 local terms energy: -141.453181 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -37.546 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -369.061977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.061977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705315 (E_RNA) where: Base-Base interactions energy: -240.605 where: short stacking energy: -120.848 Base-Backbone interact. energy: -0.491 local terms energy: -128.608618 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -375.642727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.642727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.018757 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -99.832 Base-Backbone interact. energy: -0.606 local terms energy: -124.266616 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -295.926946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.926946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.226554 (E_RNA) where: Base-Base interactions energy: -175.013 where: short stacking energy: -85.934 Base-Backbone interact. energy: -0.240 local terms energy: -120.974131 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -19.901 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: 150 Temperature: 1.200000 Total energy: -278.450234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.450234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.493108 (E_RNA) where: Base-Base interactions energy: -164.456 where: short stacking energy: -79.274 Base-Backbone interact. energy: -0.185 local terms energy: -113.852461 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -278.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.516726 (E_RNA) where: Base-Base interactions energy: -172.638 where: short stacking energy: -91.985 Base-Backbone interact. energy: -0.425 local terms energy: -105.453377 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -267.146940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.146940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.202093 (E_RNA) where: Base-Base interactions energy: -164.285 where: short stacking energy: -79.130 Base-Backbone interact. energy: 0.803 local terms energy: -103.719922 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -22.737 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: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -236.762568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.762568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.292676 (E_RNA) where: Base-Base interactions energy: -142.841 where: short stacking energy: -55.573 Base-Backbone interact. energy: -0.601 local terms energy: -93.849936 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -10.021 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -451.384425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.384425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.539894 (E_RNA) where: Base-Base interactions energy: -308.642 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.054 local terms energy: -142.844245 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -39.950 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -450.986915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.986915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.142480 (E_RNA) where: Base-Base interactions energy: -296.004 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.092 local terms energy: -155.046536 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -41.084 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -407.566728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.566728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.768106 (E_RNA) where: Base-Base interactions energy: -259.620 where: short stacking energy: -114.507 Base-Backbone interact. energy: -0.345 local terms energy: -147.803047 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -35.661 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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -389.771069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.771069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.455036 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.125 local terms energy: -127.420378 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -336.133786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.133786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.218766 (E_RNA) where: Base-Base interactions energy: -217.696 where: short stacking energy: -92.108 Base-Backbone interact. energy: -1.306 local terms energy: -117.216641 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -24.288 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: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -283.195750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.195750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.195750 (E_RNA) where: Base-Base interactions energy: -178.191 where: short stacking energy: -91.153 Base-Backbone interact. energy: -0.290 local terms energy: -104.714863 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -290.239676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.239676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.288499 (E_RNA) where: Base-Base interactions energy: -168.096 where: short stacking energy: -67.458 Base-Backbone interact. energy: -1.025 local terms energy: -121.167477 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -22.954 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -288.023958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.023958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.144639 (E_RNA) where: Base-Base interactions energy: -178.067 where: short stacking energy: -88.273 Base-Backbone interact. energy: -0.999 local terms energy: -109.078655 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -257.130896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.130896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.385928 (E_RNA) where: Base-Base interactions energy: -159.831 where: short stacking energy: -74.887 Base-Backbone interact. energy: -0.460 local terms energy: -97.094716 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -239.395984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.395984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.692580 (E_RNA) where: Base-Base interactions energy: -150.254 where: short stacking energy: -61.691 Base-Backbone interact. energy: -0.494 local terms energy: -88.945284 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -16.625 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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -450.993181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.993181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.375817 (E_RNA) where: Base-Base interactions energy: -307.984 where: short stacking energy: -136.329 Base-Backbone interact. energy: 0.068 local terms energy: -143.459590 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -440.946894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.946894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.170149 (E_RNA) where: Base-Base interactions energy: -298.802 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.160 local terms energy: -142.208081 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -39.899 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -413.791844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.791844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.014017 (E_RNA) where: Base-Base interactions energy: -285.681 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.079 local terms energy: -128.253628 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -40.215 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -397.032464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.032464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.056082 (E_RNA) where: Base-Base interactions energy: -283.969 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.873 local terms energy: -112.213405 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -33.596 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -310.472594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.472594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.580838 (E_RNA) where: Base-Base interactions energy: -186.625 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.156 local terms energy: -123.799374 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -29.426 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -303.768657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.768657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.891708 (E_RNA) where: Base-Base interactions energy: -189.380 where: short stacking energy: -80.112 Base-Backbone interact. energy: 1.178 local terms energy: -115.689815 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -313.213390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.213390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.283834 (E_RNA) where: Base-Base interactions energy: -195.450 where: short stacking energy: -86.327 Base-Backbone interact. energy: -0.448 local terms energy: -117.385182 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -270.713304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.713304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.170281 (E_RNA) where: Base-Base interactions energy: -163.390 where: short stacking energy: -81.211 Base-Backbone interact. energy: -0.290 local terms energy: -107.490985 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -268.048861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.048861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.225131 (E_RNA) where: Base-Base interactions energy: -156.345 where: short stacking energy: -70.393 Base-Backbone interact. energy: -1.326 local terms energy: -110.554680 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -228.982101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.982101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.828960 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -59.792 Base-Backbone interact. energy: -1.327 local terms energy: -80.913827 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -11.903 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -446.763144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.763144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.763144 (E_RNA) where: Base-Base interactions energy: -305.308 where: short stacking energy: -143.307 Base-Backbone interact. energy: -0.075 local terms energy: -141.379762 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -39.493 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: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -438.270065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.270065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.396609 (E_RNA) where: Base-Base interactions energy: -297.644 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.248 local terms energy: -140.504310 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -413.474708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.474708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.535541 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.410 local terms energy: -141.568088 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -37.702 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -381.774483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.774483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.940634 (E_RNA) where: Base-Base interactions energy: -255.442 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.880 local terms energy: -125.619154 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -317.676239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.676239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.791239 (E_RNA) where: Base-Base interactions energy: -194.170 where: short stacking energy: -89.322 Base-Backbone interact. energy: 0.816 local terms energy: -124.437357 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -25.399 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: 153 Temperature: 1.150000 Total energy: -358.593786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.593786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.779344 (E_RNA) where: Base-Base interactions energy: -247.715 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.282 local terms energy: -110.782316 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -293.375415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.375415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.457570 (E_RNA) where: Base-Base interactions energy: -183.949 where: short stacking energy: -81.253 Base-Backbone interact. energy: 0.371 local terms energy: -109.878934 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -280.676828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.676828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.206010 (E_RNA) where: Base-Base interactions energy: -180.661 where: short stacking energy: -92.659 Base-Backbone interact. energy: 0.323 local terms energy: -100.868320 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -22.023 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -276.265852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.265852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.418718 (E_RNA) where: Base-Base interactions energy: -171.782 where: short stacking energy: -90.031 Base-Backbone interact. energy: 0.893 local terms energy: -105.530385 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -20.435 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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -259.143747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.143747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.373904 (E_RNA) where: Base-Base interactions energy: -169.653 where: short stacking energy: -77.036 Base-Backbone interact. energy: -0.200 local terms energy: -89.520978 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -447.957655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.957655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.158264 (E_RNA) where: Base-Base interactions energy: -301.198 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.081 local terms energy: -146.879114 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -439.554326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.554326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.554382 (E_RNA) where: Base-Base interactions energy: -301.417 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.106 local terms energy: -138.031154 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.216 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: 154 Temperature: 1.000000 Total energy: -416.552067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.552067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.032906 (E_RNA) where: Base-Base interactions energy: -286.150 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.734 local terms energy: -130.148936 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -406.847641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.847641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.997866 (E_RNA) where: Base-Base interactions energy: -281.360 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.430 local terms energy: -125.208243 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -355.129278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.129278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.269285 (E_RNA) where: Base-Base interactions energy: -248.406 where: short stacking energy: -105.262 Base-Backbone interact. energy: -0.831 local terms energy: -106.032397 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -24.652 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -300.000523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.000523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.135900 (E_RNA) where: Base-Base interactions energy: -178.453 where: short stacking energy: -89.245 Base-Backbone interact. energy: -0.097 local terms energy: -121.585880 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -24.163 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -312.645562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.645562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.887224 (E_RNA) where: Base-Base interactions energy: -206.015 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.322 local terms energy: -106.550089 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -265.872217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.872217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.042437 (E_RNA) where: Base-Base interactions energy: -153.709 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.241 local terms energy: -112.092835 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -19.096 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -277.907919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.907919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.072457 (E_RNA) where: Base-Base interactions energy: -184.669 where: short stacking energy: -72.428 Base-Backbone interact. energy: -1.011 local terms energy: -92.392405 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -21.495 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -254.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.758743 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -68.578 Base-Backbone interact. energy: -1.099 local terms energy: -99.463634 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -428.815907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.815907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.870881 (E_RNA) where: Base-Base interactions energy: -290.126 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.306 local terms energy: -138.439743 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -37.324 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: 155 Temperature: 0.950000 Total energy: -417.781153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.781153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.025337 (E_RNA) where: Base-Base interactions energy: -285.579 where: short stacking energy: -123.907 Base-Backbone interact. energy: -1.497 local terms energy: -130.948842 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -34.907 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -446.594688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.594688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.868110 (E_RNA) where: Base-Base interactions energy: -299.278 where: short stacking energy: -130.630 Base-Backbone interact. energy: -0.022 local terms energy: -147.568579 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -42.222 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -397.821615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.821615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836354 (E_RNA) where: Base-Base interactions energy: -272.054 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.327 local terms energy: -125.454596 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -36.018 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -375.179846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.179846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.276879 (E_RNA) where: Base-Base interactions energy: -247.120 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.365 local terms energy: -127.791355 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -313.063294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.063294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.176857 (E_RNA) where: Base-Base interactions energy: -208.343 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.447 local terms energy: -104.386482 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -295.755904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.755904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.275897 (E_RNA) where: Base-Base interactions energy: -187.946 where: short stacking energy: -95.239 Base-Backbone interact. energy: -0.102 local terms energy: -108.228211 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -21.980 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -281.176282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.176282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.346192 (E_RNA) where: Base-Base interactions energy: -173.109 where: short stacking energy: -94.345 Base-Backbone interact. energy: -0.036 local terms energy: -108.201821 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -24.242 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: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -262.704563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.927859 (E_RNA) where: Base-Base interactions energy: -167.332 where: short stacking energy: -77.699 Base-Backbone interact. energy: 2.049 local terms energy: -97.645215 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -15.162 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: 155 Temperature: 1.350000 Total energy: -257.253226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.253226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.341623 (E_RNA) where: Base-Base interactions energy: -164.202 where: short stacking energy: -66.148 Base-Backbone interact. energy: 0.639 local terms energy: -93.779086 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -12.957 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -441.780769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.780769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.792942 (E_RNA) where: Base-Base interactions energy: -287.450 where: short stacking energy: -129.667 Base-Backbone interact. energy: -0.795 local terms energy: -153.547994 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -42.067 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: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -426.041627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.041627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.041627 (E_RNA) where: Base-Base interactions energy: -283.003 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.192 local terms energy: -142.846559 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -36.463 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: 156 Temperature: 1.000000 Total energy: -374.535026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.535026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.889979 (E_RNA) where: Base-Base interactions energy: -248.619 where: short stacking energy: -107.196 Base-Backbone interact. energy: -0.167 local terms energy: -126.104085 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -422.392475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.392475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.492071 (E_RNA) where: Base-Base interactions energy: -281.027 where: short stacking energy: -128.419 Base-Backbone interact. energy: -0.004 local terms energy: -141.461327 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.689 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -359.813250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.813250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.070273 (E_RNA) where: Base-Base interactions energy: -228.312 where: short stacking energy: -106.328 Base-Backbone interact. energy: -0.096 local terms energy: -131.661995 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -296.723822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.723822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.943475 (E_RNA) where: Base-Base interactions energy: -183.197 where: short stacking energy: -89.796 Base-Backbone interact. energy: -0.027 local terms energy: -113.719602 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -337.219966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.219966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.578302 (E_RNA) where: Base-Base interactions energy: -229.883 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.274 local terms energy: -107.422004 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -31.749 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -271.638693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.638693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.844515 (E_RNA) where: Base-Base interactions energy: -164.264 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.464 local terms energy: -107.116503 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -19.582 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -255.158865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.158865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.556927 (E_RNA) where: Base-Base interactions energy: -151.227 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.319 local terms energy: -105.010699 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -254.322209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.322209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.879915 (E_RNA) where: Base-Base interactions energy: -153.260 where: short stacking energy: -71.463 Base-Backbone interact. energy: -0.528 local terms energy: -101.091748 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -444.478278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.478278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.660062 (E_RNA) where: Base-Base interactions energy: -296.691 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.317 local terms energy: -147.651770 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -41.840 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -421.264916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.264916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.748813 (E_RNA) where: Base-Base interactions energy: -276.088 where: short stacking energy: -125.644 Base-Backbone interact. energy: -0.157 local terms energy: -145.503196 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.486 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -397.261242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.261242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.456172 (E_RNA) where: Base-Base interactions energy: -267.759 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.743 local terms energy: -128.954240 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -32.173 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: 157 Temperature: 1.050000 Total energy: -418.444560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.444560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.469966 (E_RNA) where: Base-Base interactions energy: -282.736 where: short stacking energy: -121.999 Base-Backbone interact. energy: 0.126 local terms energy: -135.860665 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -41.562 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: 157 Temperature: 1.100000 Total energy: -378.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.868587 (E_RNA) where: Base-Base interactions energy: -257.313 where: short stacking energy: -98.913 Base-Backbone interact. energy: 0.087 local terms energy: -121.641967 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -28.310 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -358.572867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.572867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.839341 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -114.855 Base-Backbone interact. energy: -0.430 local terms energy: -121.401147 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -292.970232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.970232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.112787 (E_RNA) where: Base-Base interactions energy: -179.890 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.508 local terms energy: -112.715391 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -274.529731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.529731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.732679 (E_RNA) where: Base-Base interactions energy: -173.166 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.047 local terms energy: -101.520106 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -264.429976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.429976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.188776 (E_RNA) where: Base-Base interactions energy: -160.472 where: short stacking energy: -76.914 Base-Backbone interact. energy: -0.427 local terms energy: -104.289283 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -256.104128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.104128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.222959 (E_RNA) where: Base-Base interactions energy: -163.169 where: short stacking energy: -81.283 Base-Backbone interact. energy: -0.458 local terms energy: -92.595543 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -436.190598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.190598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.223308 (E_RNA) where: Base-Base interactions energy: -300.122 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.226 local terms energy: -135.875349 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.854 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -434.239002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.239002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.301353 (E_RNA) where: Base-Base interactions energy: -299.168 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.141 local terms energy: -134.992607 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -422.119538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.119538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.154433 (E_RNA) where: Base-Base interactions energy: -281.674 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.004 local terms energy: -140.477357 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -41.769 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: 158 Temperature: 1.050000 Total energy: -395.471506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.471506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.562327 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.702 local terms energy: -122.155015 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -363.088351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.088351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.254503 (E_RNA) where: Base-Base interactions energy: -253.552 where: short stacking energy: -102.147 Base-Backbone interact. energy: -0.005 local terms energy: -109.696755 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -24.877 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -307.496018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.496018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.580669 (E_RNA) where: Base-Base interactions energy: -204.233 where: short stacking energy: -80.489 Base-Backbone interact. energy: -0.248 local terms energy: -104.100539 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 1.085 (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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -276.664870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.664870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.951973 (E_RNA) where: Base-Base interactions energy: -158.901 where: short stacking energy: -81.033 Base-Backbone interact. energy: -0.195 local terms energy: -117.856078 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -277.767513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.767513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.095577 (E_RNA) where: Base-Base interactions energy: -174.092 where: short stacking energy: -88.465 Base-Backbone interact. energy: 0.158 local terms energy: -104.161321 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -287.757173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.757173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.904089 (E_RNA) where: Base-Base interactions energy: -175.527 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.045 local terms energy: -112.331463 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -234.484858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.484858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.573541 (E_RNA) where: Base-Base interactions energy: -140.221 where: short stacking energy: -53.491 Base-Backbone interact. energy: -0.676 local terms energy: -93.676330 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -11.828 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: 159 Temperature: 0.900000 Total energy: -429.829077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.829077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.963844 (E_RNA) where: Base-Base interactions energy: -291.479 where: short stacking energy: -124.924 Base-Backbone interact. energy: 0.531 local terms energy: -139.016110 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.289 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: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -441.741463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.741463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.821862 (E_RNA) where: Base-Base interactions energy: -297.148 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.170 local terms energy: -144.504101 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -42.604 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: 159 Temperature: 1.000000 Total energy: -429.390262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.390262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.476778 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.186 local terms energy: -146.684076 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -404.733744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.733744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.353606 (E_RNA) where: Base-Base interactions energy: -281.313 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.812 local terms energy: -123.228805 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -369.107691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.107691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.126652 (E_RNA) where: Base-Base interactions energy: -243.601 where: short stacking energy: -111.263 Base-Backbone interact. energy: 0.827 local terms energy: -126.351854 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -29.423 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: 159 Temperature: 1.150000 Total energy: -288.838025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.838025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.126764 (E_RNA) where: Base-Base interactions energy: -171.933 where: short stacking energy: -91.218 Base-Backbone interact. energy: -0.213 local terms energy: -116.981440 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -299.711604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.711604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.786616 (E_RNA) where: Base-Base interactions energy: -195.342 where: short stacking energy: -76.516 Base-Backbone interact. energy: -0.009 local terms energy: -104.435160 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -266.695458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.695458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.256559 (E_RNA) where: Base-Base interactions energy: -157.032 where: short stacking energy: -72.918 Base-Backbone interact. energy: -0.329 local terms energy: -109.895397 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -20.042 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -264.068219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.068219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.315287 (E_RNA) where: Base-Base interactions energy: -154.355 where: short stacking energy: -69.781 Base-Backbone interact. energy: -0.214 local terms energy: -109.745517 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -190.130821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.130821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.516051 (E_RNA) where: Base-Base interactions energy: -107.492 where: short stacking energy: -54.618 Base-Backbone interact. energy: 0.385 local terms energy: -87.408954 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 4.385 (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: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -443.802611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.802611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.855003 (E_RNA) where: Base-Base interactions energy: -290.251 where: short stacking energy: -134.786 Base-Backbone interact. energy: -1.070 local terms energy: -152.533668 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -46.073 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -420.652828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.652828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.734436 (E_RNA) where: Base-Base interactions energy: -284.104 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.138 local terms energy: -136.492816 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -431.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.999495 (E_RNA) where: Base-Base interactions energy: -297.508 where: short stacking energy: -132.055 Base-Backbone interact. energy: -0.012 local terms energy: -134.479087 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -40.853 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: 160 Temperature: 1.050000 Total energy: -401.431103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.431103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.710307 (E_RNA) where: Base-Base interactions energy: -273.344 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.231 local terms energy: -128.135848 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -33.565 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -382.046480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.046480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.076229 (E_RNA) where: Base-Base interactions energy: -259.950 where: short stacking energy: -101.376 Base-Backbone interact. energy: -1.081 local terms energy: -121.045057 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -25.056 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -288.754986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.754986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.760126 (E_RNA) where: Base-Base interactions energy: -178.452 where: short stacking energy: -71.259 Base-Backbone interact. energy: 2.405 local terms energy: -113.713018 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -288.331688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.331688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.462750 (E_RNA) where: Base-Base interactions energy: -178.155 where: short stacking energy: -89.389 Base-Backbone interact. energy: -0.402 local terms energy: -109.905688 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -281.577511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.724163 (E_RNA) where: Base-Base interactions energy: -174.782 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.126 local terms energy: -106.815869 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -28.263 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: 160 Temperature: 1.300000 Total energy: -250.950262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.950262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.310441 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -71.027 Base-Backbone interact. energy: 0.368 local terms energy: -93.558679 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -196.427307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.427307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.125412 (E_RNA) where: Base-Base interactions energy: -104.684 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.028 local terms energy: -96.413541 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -444.816726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.816726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.020148 (E_RNA) where: Base-Base interactions energy: -298.357 where: short stacking energy: -133.516 Base-Backbone interact. energy: 0.183 local terms energy: -146.846516 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -40.792 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -437.186005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.186005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.376450 (E_RNA) where: Base-Base interactions energy: -299.162 where: short stacking energy: -137.122 Base-Backbone interact. energy: -0.021 local terms energy: -138.193579 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -433.906371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.906371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.116017 (E_RNA) where: Base-Base interactions energy: -292.090 where: short stacking energy: -129.796 Base-Backbone interact. energy: -0.058 local terms energy: -141.967299 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.196 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: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -390.538429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.538429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.035628 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.795 local terms energy: -122.462516 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -29.304 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -380.953754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.953754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.427319 (E_RNA) where: Base-Base interactions energy: -262.117 where: short stacking energy: -109.955 Base-Backbone interact. energy: 0.433 local terms energy: -119.743349 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -32.650 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -288.410174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.410174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.652549 (E_RNA) where: Base-Base interactions energy: -169.317 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.128 local terms energy: -119.207614 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -293.095084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.095084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.280964 (E_RNA) where: Base-Base interactions energy: -179.885 where: short stacking energy: -74.375 Base-Backbone interact. energy: -0.565 local terms energy: -112.830625 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -245.298353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.298353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.434922 (E_RNA) where: Base-Base interactions energy: -138.381 where: short stacking energy: -64.802 Base-Backbone interact. energy: -0.316 local terms energy: -106.738531 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -14.218 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -269.525051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.525051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.624988 (E_RNA) where: Base-Base interactions energy: -162.166 where: short stacking energy: -77.596 Base-Backbone interact. energy: -0.355 local terms energy: -107.103439 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -217.714667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.714667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.836243 (E_RNA) where: Base-Base interactions energy: -117.786 where: short stacking energy: -57.943 Base-Backbone interact. energy: -0.013 local terms energy: -102.036972 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 2.122 (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: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -453.270803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.270803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.373754 (E_RNA) where: Base-Base interactions energy: -305.958 where: short stacking energy: -138.642 Base-Backbone interact. energy: 0.337 local terms energy: -147.753578 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -440.405198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.405198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.560223 (E_RNA) where: Base-Base interactions energy: -293.607 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.635 local terms energy: -146.319072 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -42.739 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -433.190911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.190911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.519735 (E_RNA) where: Base-Base interactions energy: -282.396 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.094 local terms energy: -151.029194 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -41.490 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -398.562210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.562210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.678114 (E_RNA) where: Base-Base interactions energy: -267.868 where: short stacking energy: -110.884 Base-Backbone interact. energy: -0.320 local terms energy: -130.490486 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -382.753023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.753023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.905870 (E_RNA) where: Base-Base interactions energy: -248.184 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.651 local terms energy: -134.070527 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -300.411235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.411235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.908065 (E_RNA) where: Base-Base interactions energy: -181.267 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.961 local terms energy: -118.680673 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -296.637565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.637565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.644249 (E_RNA) where: Base-Base interactions energy: -181.779 where: short stacking energy: -77.775 Base-Backbone interact. energy: -0.816 local terms energy: -114.048827 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -22.928 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -229.338295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.338295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.432537 (E_RNA) where: Base-Base interactions energy: -145.803 where: short stacking energy: -54.468 Base-Backbone interact. energy: -0.020 local terms energy: -83.609476 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -6.123 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -203.876971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.876971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.104204 (E_RNA) where: Base-Base interactions energy: -114.231 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.987 local terms energy: -93.886237 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -258.468650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.468650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.853314 (E_RNA) where: Base-Base interactions energy: -151.657 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.218 local terms energy: -106.978429 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -444.279282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.279282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.378703 (E_RNA) where: Base-Base interactions energy: -294.743 where: short stacking energy: -135.961 Base-Backbone interact. energy: 0.321 local terms energy: -149.957386 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -44.164 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -434.179493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.179493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.333918 (E_RNA) where: Base-Base interactions energy: -291.365 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.011 local terms energy: -142.957916 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -42.691 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -425.523030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.523030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.796826 (E_RNA) where: Base-Base interactions energy: -294.268 where: short stacking energy: -126.776 Base-Backbone interact. energy: -0.150 local terms energy: -131.379033 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -405.757605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.757605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.802488 (E_RNA) where: Base-Base interactions energy: -278.190 where: short stacking energy: -107.527 Base-Backbone interact. energy: 0.668 local terms energy: -128.280756 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.364 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: 163 Temperature: 1.100000 Total energy: -377.502665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.502665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.662422 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.721 local terms energy: -109.177857 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -24.766 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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -294.834873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.834873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.243923 (E_RNA) where: Base-Base interactions energy: -177.003 where: short stacking energy: -89.900 Base-Backbone interact. energy: -0.112 local terms energy: -118.128796 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -26.159 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: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -270.257075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.292657 (E_RNA) where: Base-Base interactions energy: -166.138 where: short stacking energy: -77.608 Base-Backbone interact. energy: 1.316 local terms energy: -105.470955 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -20.928 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -229.060885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.060885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.093566 (E_RNA) where: Base-Base interactions energy: -134.567 where: short stacking energy: -51.052 Base-Backbone interact. energy: -0.370 local terms energy: -95.156346 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -236.137802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.137802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.300785 (E_RNA) where: Base-Base interactions energy: -137.762 where: short stacking energy: -54.991 Base-Backbone interact. energy: 1.390 local terms energy: -99.929302 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -264.079616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.079616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.261950 (E_RNA) where: Base-Base interactions energy: -164.707 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.514 local terms energy: -99.040105 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -440.814974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.814974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.826511 (E_RNA) where: Base-Base interactions energy: -296.932 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.476 local terms energy: -143.419228 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -42.571 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -438.288730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.288730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.414985 (E_RNA) where: Base-Base interactions energy: -288.707 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.268 local terms energy: -149.439822 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -41.789 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -421.816588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.816588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.948361 (E_RNA) where: Base-Base interactions energy: -274.411 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.684 local terms energy: -146.854026 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -378.068408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.068408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.179885 (E_RNA) where: Base-Base interactions energy: -252.014 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.353 local terms energy: -125.812545 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -32.112 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: 164 Temperature: 1.100000 Total energy: -373.964006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.964006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.269533 (E_RNA) where: Base-Base interactions energy: -259.341 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.278 local terms energy: -114.650659 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -294.167795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.167795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.424151 (E_RNA) where: Base-Base interactions energy: -170.089 where: short stacking energy: -83.390 Base-Backbone interact. energy: -0.153 local terms energy: -124.181418 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -25.449 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -248.914989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.914989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.128176 (E_RNA) where: Base-Base interactions energy: -143.404 where: short stacking energy: -74.161 Base-Backbone interact. energy: -2.153 local terms energy: -106.571295 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 3.213 (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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -270.295850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.295850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.415764 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -73.497 Base-Backbone interact. energy: -0.153 local terms energy: -117.099132 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -26.442 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -274.958246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.958246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.151581 (E_RNA) where: Base-Base interactions energy: -174.474 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.091 local terms energy: -100.586984 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -238.488089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.488089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.881105 (E_RNA) where: Base-Base interactions energy: -134.136 where: short stacking energy: -56.586 Base-Backbone interact. energy: -0.292 local terms energy: -104.452966 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -440.071690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.071690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.174654 (E_RNA) where: Base-Base interactions energy: -298.986 where: short stacking energy: -142.985 Base-Backbone interact. energy: 0.768 local terms energy: -141.956967 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -430.735310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.735310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.937568 (E_RNA) where: Base-Base interactions energy: -292.125 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.039 local terms energy: -138.773424 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.905 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -426.691649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.691649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.138489 (E_RNA) where: Base-Base interactions energy: -292.264 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.224 local terms energy: -134.650479 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -372.340542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.340542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.472462 (E_RNA) where: Base-Base interactions energy: -240.937 where: short stacking energy: -104.690 Base-Backbone interact. energy: -0.114 local terms energy: -131.421910 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -379.392221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.392221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.502878 (E_RNA) where: Base-Base interactions energy: -268.740 where: short stacking energy: -107.597 Base-Backbone interact. energy: -1.491 local terms energy: -109.271757 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -307.020758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.020758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.342062 (E_RNA) where: Base-Base interactions energy: -183.200 where: short stacking energy: -93.725 Base-Backbone interact. energy: -0.089 local terms energy: -124.053137 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -27.212 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -235.742850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.742850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.278054 (E_RNA) where: Base-Base interactions energy: -139.246 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.874 local terms energy: -97.158332 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -278.748752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.748752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.084789 (E_RNA) where: Base-Base interactions energy: -170.438 where: short stacking energy: -87.830 Base-Backbone interact. energy: 0.636 local terms energy: -109.282931 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -23.246 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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -267.744616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.744616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.492004 (E_RNA) where: Base-Base interactions energy: -160.330 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.143 local terms energy: -108.018502 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -255.325666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.325666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.847660 (E_RNA) where: Base-Base interactions energy: -153.477 where: short stacking energy: -71.179 Base-Backbone interact. energy: 1.135 local terms energy: -103.506327 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -448.920445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.920445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.920445 (E_RNA) where: Base-Base interactions energy: -303.676 where: short stacking energy: -130.499 Base-Backbone interact. energy: 0.495 local terms energy: -145.739285 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -448.633506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.633506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.673778 (E_RNA) where: Base-Base interactions energy: -308.830 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.103 local terms energy: -139.741080 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -40.073 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -423.858243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.858243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.922896 (E_RNA) where: Base-Base interactions energy: -291.632 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.009 local terms energy: -132.281681 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -40.455 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -370.258532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.258532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042706 (E_RNA) where: Base-Base interactions energy: -257.910 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.370 local terms energy: -112.762605 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -26.705 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: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -381.861342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.861342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.903815 (E_RNA) where: Base-Base interactions energy: -255.528 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.128 local terms energy: -126.248026 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -26.268 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -300.066682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.066682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.308732 (E_RNA) where: Base-Base interactions energy: -182.516 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.562 local terms energy: -117.230228 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -22.800 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -285.006410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.006410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.212062 (E_RNA) where: Base-Base interactions energy: -167.891 where: short stacking energy: -77.861 Base-Backbone interact. energy: 0.008 local terms energy: -117.329373 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -258.455048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.455048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.598269 (E_RNA) where: Base-Base interactions energy: -156.632 where: short stacking energy: -82.273 Base-Backbone interact. energy: -1.345 local terms energy: -100.621314 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -21.441 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: 166 Temperature: 1.300000 Total energy: -262.467341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.467341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.558201 (E_RNA) where: Base-Base interactions energy: -159.717 where: short stacking energy: -75.130 Base-Backbone interact. energy: -0.208 local terms energy: -102.633131 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -268.944634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.944634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.061123 (E_RNA) where: Base-Base interactions energy: -165.006 where: short stacking energy: -80.237 Base-Backbone interact. energy: -0.489 local terms energy: -103.566359 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -20.494 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -447.014606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.014606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.097567 (E_RNA) where: Base-Base interactions energy: -302.347 where: short stacking energy: -126.104 Base-Backbone interact. energy: -0.061 local terms energy: -144.689281 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -40.054 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: 167 Temperature: 0.950000 Total energy: -431.739965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.739965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.779079 (E_RNA) where: Base-Base interactions energy: -283.954 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.022 local terms energy: -147.803450 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -429.470241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.470241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.544665 (E_RNA) where: Base-Base interactions energy: -290.987 where: short stacking energy: -129.680 Base-Backbone interact. energy: -0.081 local terms energy: -138.477160 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -41.062 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: 167 Temperature: 1.050000 Total energy: -393.353280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.353280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.553481 (E_RNA) where: Base-Base interactions energy: -263.194 where: short stacking energy: -112.909 Base-Backbone interact. energy: -0.187 local terms energy: -130.172876 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -383.185830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.185830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.938419 (E_RNA) where: Base-Base interactions energy: -255.252 where: short stacking energy: -102.497 Base-Backbone interact. energy: 0.345 local terms energy: -129.030770 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -299.769342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.769342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903609 (E_RNA) where: Base-Base interactions energy: -184.058 where: short stacking energy: -91.403 Base-Backbone interact. energy: -0.559 local terms energy: -115.286653 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -286.375085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.375085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.553695 (E_RNA) where: Base-Base interactions energy: -169.213 where: short stacking energy: -90.946 Base-Backbone interact. energy: -0.062 local terms energy: -117.278292 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -28.478 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -281.777874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.777874 (E_RNA) where: Base-Base interactions energy: -177.370 where: short stacking energy: -87.469 Base-Backbone interact. energy: 0.759 local terms energy: -105.166724 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -19.127 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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -262.277544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.606866 (E_RNA) where: Base-Base interactions energy: -163.080 where: short stacking energy: -71.517 Base-Backbone interact. energy: -1.258 local terms energy: -98.268915 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -19.701 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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -266.510934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.510934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.370671 (E_RNA) where: Base-Base interactions energy: -160.830 where: short stacking energy: -76.154 Base-Backbone interact. energy: 1.807 local terms energy: -108.347600 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -440.402894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.402894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.539875 (E_RNA) where: Base-Base interactions energy: -287.858 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.016 local terms energy: -152.666590 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -446.346127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.346127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.786451 (E_RNA) where: Base-Base interactions energy: -292.340 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.636 local terms energy: -153.810354 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -42.376 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: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -435.594722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.594722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.730819 (E_RNA) where: Base-Base interactions energy: -288.409 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.262 local terms energy: -147.059800 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -36.684 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -372.595437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.595437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.882520 (E_RNA) where: Base-Base interactions energy: -253.593 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.145 local terms energy: -119.144885 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -370.087300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.146070 (E_RNA) where: Base-Base interactions energy: -239.819 where: short stacking energy: -93.986 Base-Backbone interact. energy: 0.192 local terms energy: -130.519190 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -289.995924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.995924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.362783 (E_RNA) where: Base-Base interactions energy: -168.244 where: short stacking energy: -80.544 Base-Backbone interact. energy: 0.304 local terms energy: -122.423385 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -284.154150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.154150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.754052 (E_RNA) where: Base-Base interactions energy: -184.500 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.233 local terms energy: -100.021067 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -271.523897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.523897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.750793 (E_RNA) where: Base-Base interactions energy: -159.745 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.216 local terms energy: -111.790037 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -266.206116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.206116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.423275 (E_RNA) where: Base-Base interactions energy: -164.374 where: short stacking energy: -74.800 Base-Backbone interact. energy: 0.722 local terms energy: -102.770983 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -238.627308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.627308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.039235 (E_RNA) where: Base-Base interactions energy: -137.715 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.279 local terms energy: -101.044668 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -19.589 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -440.449894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.449894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.605804 (E_RNA) where: Base-Base interactions energy: -295.637 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.064 local terms energy: -144.904609 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -43.986 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -433.050553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.050553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.055605 (E_RNA) where: Base-Base interactions energy: -292.487 where: short stacking energy: -132.544 Base-Backbone interact. energy: 0.018 local terms energy: -140.585761 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -433.165999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.165999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.516866 (E_RNA) where: Base-Base interactions energy: -293.784 where: short stacking energy: -137.221 Base-Backbone interact. energy: 0.023 local terms energy: -139.755799 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -41.295 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: 169 Temperature: 1.050000 Total energy: -385.366283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.366283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.493803 (E_RNA) where: Base-Base interactions energy: -243.227 where: short stacking energy: -101.787 Base-Backbone interact. energy: -0.939 local terms energy: -141.327765 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -377.904563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.904563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.013176 (E_RNA) where: Base-Base interactions energy: -262.948 where: short stacking energy: -105.785 Base-Backbone interact. energy: -0.817 local terms energy: -114.247528 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -294.606758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.606758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.689139 (E_RNA) where: Base-Base interactions energy: -172.880 where: short stacking energy: -80.029 Base-Backbone interact. energy: -0.621 local terms energy: -121.187806 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -277.974201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.974201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.447433 (E_RNA) where: Base-Base interactions energy: -172.523 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.636 local terms energy: -105.288498 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -273.590959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.590959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.015570 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.015 local terms energy: -108.940278 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -18.447 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -288.811468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.811468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.894046 (E_RNA) where: Base-Base interactions energy: -175.291 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.593 local terms energy: -113.010576 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -25.971 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -266.905445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.905445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.301054 (E_RNA) where: Base-Base interactions energy: -162.395 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.375 local terms energy: -104.531376 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -438.351365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.351365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684763 (E_RNA) where: Base-Base interactions energy: -299.670 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.639 local terms energy: -138.376007 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -38.577 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -444.121015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.121015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.198313 (E_RNA) where: Base-Base interactions energy: -298.437 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.060 local terms energy: -145.701876 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -44.837 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -422.704702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.704702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.778765 (E_RNA) where: Base-Base interactions energy: -281.054 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.041 local terms energy: -141.684289 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -38.810 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -404.405664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.405664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.548410 (E_RNA) where: Base-Base interactions energy: -263.226 where: short stacking energy: -129.224 Base-Backbone interact. energy: 1.251 local terms energy: -142.573502 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -397.453490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.453490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.614910 (E_RNA) where: Base-Base interactions energy: -267.557 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.128 local terms energy: -129.930032 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -302.612749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.612749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.979504 (E_RNA) where: Base-Base interactions energy: -193.137 where: short stacking energy: -86.439 Base-Backbone interact. energy: -1.081 local terms energy: -108.760888 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -283.600874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.600874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.982689 (E_RNA) where: Base-Base interactions energy: -187.014 where: short stacking energy: -69.846 Base-Backbone interact. energy: -0.445 local terms energy: -96.523419 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -270.232595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.232595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.266178 (E_RNA) where: Base-Base interactions energy: -162.161 where: short stacking energy: -87.828 Base-Backbone interact. energy: -0.075 local terms energy: -108.029554 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -26.896 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -275.284253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.284253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.639108 (E_RNA) where: Base-Base interactions energy: -169.244 where: short stacking energy: -84.092 Base-Backbone interact. energy: -0.229 local terms energy: -106.166461 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -238.796874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.796874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.116979 (E_RNA) where: Base-Base interactions energy: -141.498 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.065 local terms energy: -97.554639 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -13.039 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: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -431.368446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.368446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.538031 (E_RNA) where: Base-Base interactions energy: -306.104 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.154 local terms energy: -125.280334 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -429.534978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.534978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.585809 (E_RNA) where: Base-Base interactions energy: -288.324 where: short stacking energy: -122.099 Base-Backbone interact. energy: -1.260 local terms energy: -140.001784 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -423.160369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.160369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821203 (E_RNA) where: Base-Base interactions energy: -276.956 where: short stacking energy: -124.695 Base-Backbone interact. energy: -0.002 local terms energy: -146.862794 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -400.116692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.116692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.311723 (E_RNA) where: Base-Base interactions energy: -269.185 where: short stacking energy: -122.975 Base-Backbone interact. energy: -0.061 local terms energy: -131.064997 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -375.133836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.133836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.188641 (E_RNA) where: Base-Base interactions energy: -256.381 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.924 local terms energy: -117.883833 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -27.823 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -279.664488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.664488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.966196 (E_RNA) where: Base-Base interactions energy: -176.069 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.230 local terms energy: -104.667213 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -296.910997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.910997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.010695 (E_RNA) where: Base-Base interactions energy: -175.627 where: short stacking energy: -92.245 Base-Backbone interact. energy: -0.206 local terms energy: -121.177298 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -24.805 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -274.843213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.843213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081133 (E_RNA) where: Base-Base interactions energy: -169.364 where: short stacking energy: -85.345 Base-Backbone interact. energy: -0.136 local terms energy: -105.580685 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -269.855116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.855116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.170093 (E_RNA) where: Base-Base interactions energy: -168.218 where: short stacking energy: -70.936 Base-Backbone interact. energy: 0.337 local terms energy: -102.289676 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -19.105 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: 171 Temperature: 1.350000 Total energy: -249.031770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.031770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.206111 (E_RNA) where: Base-Base interactions energy: -156.314 where: short stacking energy: -67.749 Base-Backbone interact. energy: -0.185 local terms energy: -92.706329 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -445.102897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.102897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.638070 (E_RNA) where: Base-Base interactions energy: -303.092 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.120 local terms energy: -142.425496 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -39.791 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -416.257027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.257027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.391857 (E_RNA) where: Base-Base interactions energy: -278.301 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.271 local terms energy: -137.820161 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -430.241684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.241684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.319686 (E_RNA) where: Base-Base interactions energy: -295.738 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.200 local terms energy: -134.382300 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -366.628436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.628436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.641550 (E_RNA) where: Base-Base interactions energy: -243.128 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.570 local terms energy: -122.943342 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -383.742823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.742823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.928595 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -94.779 Base-Backbone interact. energy: -0.216 local terms energy: -124.632600 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -30.601 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -288.205655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.205655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.826373 (E_RNA) where: Base-Base interactions energy: -180.562 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.133 local terms energy: -108.131553 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -28.247 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -270.986903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.986903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.450325 (E_RNA) where: Base-Base interactions energy: -163.983 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.391 local terms energy: -107.076450 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -17.355 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -279.907268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.907268 (E_RNA) where: Base-Base interactions energy: -169.432 where: short stacking energy: -78.503 Base-Backbone interact. energy: -0.391 local terms energy: -110.084282 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -20.385 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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -267.157033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.157033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.257442 (E_RNA) where: Base-Base interactions energy: -162.356 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.414 local terms energy: -104.488036 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -18.193 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -240.810646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.810646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.877716 (E_RNA) where: Base-Base interactions energy: -143.867 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.050 local terms energy: -96.960201 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -448.738767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.738767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.798312 (E_RNA) where: Base-Base interactions energy: -296.433 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.006 local terms energy: -152.360146 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -45.954 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: 173 Temperature: 0.950000 Total energy: -419.233023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.233023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.396041 (E_RNA) where: Base-Base interactions energy: -280.700 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.004 local terms energy: -138.691662 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -40.583 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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -417.480685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.480685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.564393 (E_RNA) where: Base-Base interactions energy: -290.406 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.683 local terms energy: -126.475242 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -395.267668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.267668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.534919 (E_RNA) where: Base-Base interactions energy: -268.760 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.310 local terms energy: -126.465423 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -34.103 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: 173 Temperature: 1.100000 Total energy: -381.331111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.618182 (E_RNA) where: Base-Base interactions energy: -255.270 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.389 local terms energy: -125.958984 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -31.102 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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -289.423495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.423495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.635562 (E_RNA) where: Base-Base interactions energy: -178.093 where: short stacking energy: -86.635 Base-Backbone interact. energy: -0.265 local terms energy: -111.277854 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -24.938 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -284.983451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.983451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.016848 (E_RNA) where: Base-Base interactions energy: -180.491 where: short stacking energy: -93.168 Base-Backbone interact. energy: 0.225 local terms energy: -104.751428 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -268.806588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.806588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.182447 (E_RNA) where: Base-Base interactions energy: -162.353 where: short stacking energy: -75.724 Base-Backbone interact. energy: -0.356 local terms energy: -106.473772 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -268.820276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.820276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.110081 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.694 local terms energy: -106.738850 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -255.419851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.419851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.657115 (E_RNA) where: Base-Base interactions energy: -153.597 where: short stacking energy: -70.779 Base-Backbone interact. energy: 0.464 local terms energy: -102.524765 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -440.560415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.560415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.594628 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.158 local terms energy: -143.828892 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -441.429972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.429972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.500825 (E_RNA) where: Base-Base interactions energy: -294.125 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.412 local terms energy: -146.963611 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -403.040998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.040998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.161780 (E_RNA) where: Base-Base interactions energy: -268.764 where: short stacking energy: -103.436 Base-Backbone interact. energy: -0.215 local terms energy: -134.182770 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -34.320 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -428.276577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.276577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.315779 (E_RNA) where: Base-Base interactions energy: -282.786 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.001 local terms energy: -145.528529 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -383.773511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.773511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.851522 (E_RNA) where: Base-Base interactions energy: -256.369 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.011 local terms energy: -127.471807 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -288.154487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.154487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.859656 (E_RNA) where: Base-Base interactions energy: -175.758 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.295 local terms energy: -112.806340 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -305.791063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.791063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.867018 (E_RNA) where: Base-Base interactions energy: -192.900 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.859 local terms energy: -112.107905 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -19.759 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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -273.484471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.484471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.738786 (E_RNA) where: Base-Base interactions energy: -166.715 where: short stacking energy: -79.262 Base-Backbone interact. energy: 0.240 local terms energy: -107.263756 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.118 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: 174 Temperature: 1.300000 Total energy: -271.059581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.059581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.552118 (E_RNA) where: Base-Base interactions energy: -168.990 where: short stacking energy: -77.391 Base-Backbone interact. energy: -0.126 local terms energy: -102.435912 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -19.355 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: 174 Temperature: 1.350000 Total energy: -226.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.274971 (E_RNA) where: Base-Base interactions energy: -148.746 where: short stacking energy: -69.009 Base-Backbone interact. energy: -0.257 local terms energy: -77.271989 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -427.687827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.687827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.722477 (E_RNA) where: Base-Base interactions energy: -287.850 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.142 local terms energy: -139.730807 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -413.234205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.234205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.376491 (E_RNA) where: Base-Base interactions energy: -283.789 where: short stacking energy: -117.524 Base-Backbone interact. energy: -0.313 local terms energy: -129.274222 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -421.556457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.556457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.591009 (E_RNA) where: Base-Base interactions energy: -290.255 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.144 local terms energy: -131.191665 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -34.374 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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -410.986376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.986376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.134407 (E_RNA) where: Base-Base interactions energy: -272.277 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.032 local terms energy: -138.825141 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -36.639 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: 175 Temperature: 1.100000 Total energy: -362.263853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.263853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.622375 (E_RNA) where: Base-Base interactions energy: -228.384 where: short stacking energy: -100.688 Base-Backbone interact. energy: -0.025 local terms energy: -134.213358 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -292.133559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.133559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.199009 (E_RNA) where: Base-Base interactions energy: -185.142 where: short stacking energy: -94.091 Base-Backbone interact. energy: 1.725 local terms energy: -108.782731 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -23.207 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -279.158961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.158961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.547661 (E_RNA) where: Base-Base interactions energy: -172.921 where: short stacking energy: -77.697 Base-Backbone interact. energy: -0.275 local terms energy: -106.351314 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -286.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.059102 (E_RNA) where: Base-Base interactions energy: -179.842 where: short stacking energy: -85.329 Base-Backbone interact. energy: -0.303 local terms energy: -106.914676 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -24.962 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -269.770417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.770417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.355851 (E_RNA) where: Base-Base interactions energy: -168.704 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.178 local terms energy: -101.473777 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -220.878213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.878213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.103975 (E_RNA) where: Base-Base interactions energy: -127.538 where: short stacking energy: -61.702 Base-Backbone interact. energy: 0.747 local terms energy: -94.313066 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -438.782568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.782568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.790629 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.011 local terms energy: -142.364349 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -42.448 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -416.058683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.058683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.080564 (E_RNA) where: Base-Base interactions energy: -279.079 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.004 local terms energy: -136.997609 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -431.129071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.129071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.144921 (E_RNA) where: Base-Base interactions energy: -284.904 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.071 local terms energy: -146.169770 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -39.899 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -424.673633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.673633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.799703 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.016 local terms energy: -131.984870 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -369.448550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.448550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.759770 (E_RNA) where: Base-Base interactions energy: -245.149 where: short stacking energy: -107.119 Base-Backbone interact. energy: -0.146 local terms energy: -124.464868 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -30.107 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -289.855665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.855665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.967540 (E_RNA) where: Base-Base interactions energy: -176.751 where: short stacking energy: -87.234 Base-Backbone interact. energy: -0.175 local terms energy: -113.042172 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -284.476881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.476881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.544159 (E_RNA) where: Base-Base interactions energy: -175.154 where: short stacking energy: -77.679 Base-Backbone interact. energy: -0.095 local terms energy: -109.294586 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -274.715458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.715458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.746003 (E_RNA) where: Base-Base interactions energy: -180.961 where: short stacking energy: -94.214 Base-Backbone interact. energy: -0.222 local terms energy: -93.562805 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -266.836298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.836298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408198 (E_RNA) where: Base-Base interactions energy: -170.380 where: short stacking energy: -86.576 Base-Backbone interact. energy: -0.005 local terms energy: -97.023051 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -234.488855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.488855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.806220 (E_RNA) where: Base-Base interactions energy: -143.580 where: short stacking energy: -64.444 Base-Backbone interact. energy: 0.585 local terms energy: -91.811555 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -8.566 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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -449.282412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.282412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.613938 (E_RNA) where: Base-Base interactions energy: -294.144 where: short stacking energy: -134.680 Base-Backbone interact. energy: -0.845 local terms energy: -154.624847 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -45.966 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -438.094691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.094691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.156546 (E_RNA) where: Base-Base interactions energy: -298.572 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.001 local terms energy: -139.584169 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -413.052227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.052227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.114726 (E_RNA) where: Base-Base interactions energy: -274.278 where: short stacking energy: -106.272 Base-Backbone interact. energy: -1.205 local terms energy: -137.631846 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -30.483 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -421.441332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.441332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.479766 (E_RNA) where: Base-Base interactions energy: -289.393 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.147 local terms energy: -131.939743 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -364.057997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.057997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.097682 (E_RNA) where: Base-Base interactions energy: -235.743 where: short stacking energy: -91.540 Base-Backbone interact. energy: -0.096 local terms energy: -128.258287 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -292.622422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.622422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.649250 (E_RNA) where: Base-Base interactions energy: -167.770 where: short stacking energy: -81.364 Base-Backbone interact. energy: 0.418 local terms energy: -125.296736 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -23.061 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -294.159298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.159298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.362252 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -94.676 Base-Backbone interact. energy: -0.547 local terms energy: -112.482280 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -288.303535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.303535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.319210 (E_RNA) where: Base-Base interactions energy: -185.146 where: short stacking energy: -81.708 Base-Backbone interact. energy: -0.024 local terms energy: -103.149105 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -272.632596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.632596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.014523 (E_RNA) where: Base-Base interactions energy: -166.690 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.329 local terms energy: -105.995605 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -222.434861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.434861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.629670 (E_RNA) where: Base-Base interactions energy: -138.180 where: short stacking energy: -57.663 Base-Backbone interact. energy: 1.642 local terms energy: -86.091861 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -440.528034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.528034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.651828 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.035 local terms energy: -148.472624 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -433.418019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.418019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.446619 (E_RNA) where: Base-Base interactions energy: -288.827 where: short stacking energy: -132.890 Base-Backbone interact. energy: 0.267 local terms energy: -144.887142 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -42.007 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: 178 Temperature: 1.000000 Total energy: -436.893442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.893442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.904275 (E_RNA) where: Base-Base interactions energy: -290.485 where: short stacking energy: -129.939 Base-Backbone interact. energy: 1.205 local terms energy: -147.624736 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -383.677243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.677243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.716976 (E_RNA) where: Base-Base interactions energy: -253.431 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.499 local terms energy: -129.786284 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -26.308 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -388.102147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.102147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.136397 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.365 local terms energy: -136.460543 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -292.263882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.263882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.554382 (E_RNA) where: Base-Base interactions energy: -172.930 where: short stacking energy: -89.600 Base-Backbone interact. energy: -0.060 local terms energy: -119.565036 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -274.711847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.711847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.437729 (E_RNA) where: Base-Base interactions energy: -178.130 where: short stacking energy: -99.517 Base-Backbone interact. energy: -0.103 local terms energy: -97.203967 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -285.985356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.985356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.322455 (E_RNA) where: Base-Base interactions energy: -168.497 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.209 local terms energy: -117.616471 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -250.657041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.657041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.316853 (E_RNA) where: Base-Base interactions energy: -155.192 where: short stacking energy: -70.701 Base-Backbone interact. energy: -0.648 local terms energy: -95.477114 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -254.849385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.849385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.208141 (E_RNA) where: Base-Base interactions energy: -152.965 where: short stacking energy: -65.395 Base-Backbone interact. energy: 2.272 local terms energy: -104.514965 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -446.875381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.875381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.901235 (E_RNA) where: Base-Base interactions energy: -296.673 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.453 local terms energy: -149.774553 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -443.967321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.967321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.188599 (E_RNA) where: Base-Base interactions energy: -299.457 where: short stacking energy: -129.700 Base-Backbone interact. energy: -0.478 local terms energy: -144.253616 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -425.198154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.198154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.262727 (E_RNA) where: Base-Base interactions energy: -279.711 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.011 local terms energy: -145.541272 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -40.534 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: 179 Temperature: 1.050000 Total energy: -396.521051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.521051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.817374 (E_RNA) where: Base-Base interactions energy: -265.804 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.078 local terms energy: -130.934991 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -348.231207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.231207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.942204 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.170 local terms energy: -117.858858 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -285.869157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.869157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.017237 (E_RNA) where: Base-Base interactions energy: -175.844 where: short stacking energy: -89.193 Base-Backbone interact. energy: -0.087 local terms energy: -110.086182 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -23.275 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: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -287.631526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.631526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.083411 (E_RNA) where: Base-Base interactions energy: -166.726 where: short stacking energy: -76.610 Base-Backbone interact. energy: -1.022 local terms energy: -120.335227 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -276.881307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.881307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.434114 (E_RNA) where: Base-Base interactions energy: -168.502 where: short stacking energy: -78.316 Base-Backbone interact. energy: 0.307 local terms energy: -109.239096 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -264.323815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.323815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.688506 (E_RNA) where: Base-Base interactions energy: -165.483 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.648 local terms energy: -98.558019 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -260.125415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.125415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.390175 (E_RNA) where: Base-Base interactions energy: -154.564 where: short stacking energy: -64.141 Base-Backbone interact. energy: 1.385 local terms energy: -107.211551 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -13.859 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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -438.491568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.491568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623465 (E_RNA) where: Base-Base interactions energy: -300.234 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.063 local terms energy: -138.327026 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.341 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -435.439174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.439174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.456533 (E_RNA) where: Base-Base interactions energy: -289.973 where: short stacking energy: -128.772 Base-Backbone interact. energy: 0.952 local terms energy: -146.435210 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -42.555 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -425.044558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.044558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.123398 (E_RNA) where: Base-Base interactions energy: -283.615 where: short stacking energy: -125.314 Base-Backbone interact. energy: -0.190 local terms energy: -141.318400 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -380.769039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.769039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.869360 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -112.546 Base-Backbone interact. energy: 1.074 local terms energy: -133.606007 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -357.268569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.268569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.382389 (E_RNA) where: Base-Base interactions energy: -233.306 where: short stacking energy: -105.519 Base-Backbone interact. energy: -0.043 local terms energy: -124.033501 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -294.351028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.351028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.502450 (E_RNA) where: Base-Base interactions energy: -181.977 where: short stacking energy: -90.287 Base-Backbone interact. energy: -0.224 local terms energy: -112.301708 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -287.284087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.284087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.310126 (E_RNA) where: Base-Base interactions energy: -175.793 where: short stacking energy: -81.852 Base-Backbone interact. energy: -0.310 local terms energy: -111.207673 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -23.028 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: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -261.556952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.556952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.794426 (E_RNA) where: Base-Base interactions energy: -157.601 where: short stacking energy: -71.233 Base-Backbone interact. energy: 3.440 local terms energy: -107.632876 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -271.683939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.683939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.999814 (E_RNA) where: Base-Base interactions energy: -167.014 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.378 local terms energy: -104.608148 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -251.723611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.723611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.740363 (E_RNA) where: Base-Base interactions energy: -161.026 where: short stacking energy: -76.156 Base-Backbone interact. energy: -0.234 local terms energy: -90.479733 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -13.632 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: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -443.389651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.389651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.521006 (E_RNA) where: Base-Base interactions energy: -299.319 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.005 local terms energy: -144.197649 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -42.387 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: 181 Temperature: 0.950000 Total energy: -445.697000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.697000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.760657 (E_RNA) where: Base-Base interactions energy: -296.919 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.035 local terms energy: -148.806966 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -42.354 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: 181 Temperature: 1.000000 Total energy: -422.812561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.812561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.871509 (E_RNA) where: Base-Base interactions energy: -282.229 where: short stacking energy: -131.812 Base-Backbone interact. energy: -0.314 local terms energy: -140.329016 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -39.353 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: 181 Temperature: 1.050000 Total energy: -368.488575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.488575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.604790 (E_RNA) where: Base-Base interactions energy: -252.866 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.109 local terms energy: -115.630140 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -360.421497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.421497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.679331 (E_RNA) where: Base-Base interactions energy: -243.753 where: short stacking energy: -110.163 Base-Backbone interact. energy: 0.502 local terms energy: -117.429073 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -28.252 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -298.431314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.431314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.475177 (E_RNA) where: Base-Base interactions energy: -180.916 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.194 local terms energy: -117.365476 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -284.530848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.530848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.856082 (E_RNA) where: Base-Base interactions energy: -168.480 where: short stacking energy: -82.771 Base-Backbone interact. energy: -0.579 local terms energy: -115.797515 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -21.819 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -273.798397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.798397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.088799 (E_RNA) where: Base-Base interactions energy: -164.074 where: short stacking energy: -76.684 Base-Backbone interact. energy: -0.306 local terms energy: -109.709378 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -273.896538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.896538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.897639 (E_RNA) where: Base-Base interactions energy: -168.854 where: short stacking energy: -79.708 Base-Backbone interact. energy: 1.623 local terms energy: -106.666311 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -22.497 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -249.474828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.474828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.122994 (E_RNA) where: Base-Base interactions energy: -143.993 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.552 local terms energy: -105.578011 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -16.743 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: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -442.507962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.507962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.587229 (E_RNA) where: Base-Base interactions energy: -299.493 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.007 local terms energy: -143.086521 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -439.764505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.764505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.987300 (E_RNA) where: Base-Base interactions energy: -301.757 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.026 local terms energy: -138.203805 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -40.527 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -435.157938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.157938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.157938 (E_RNA) where: Base-Base interactions energy: -291.544 where: short stacking energy: -133.677 Base-Backbone interact. energy: -1.453 local terms energy: -142.160643 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -42.507 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: 182 Temperature: 1.050000 Total energy: -374.718905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.718905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.134444 (E_RNA) where: Base-Base interactions energy: -238.718 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.117 local terms energy: -136.299411 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -380.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.820365 (E_RNA) where: Base-Base interactions energy: -265.784 where: short stacking energy: -111.268 Base-Backbone interact. energy: -1.506 local terms energy: -113.530375 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -34.212 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -288.207789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.207789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.259809 (E_RNA) where: Base-Base interactions energy: -174.839 where: short stacking energy: -86.091 Base-Backbone interact. energy: 0.579 local terms energy: -114.000047 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -290.594531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.594531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.675127 (E_RNA) where: Base-Base interactions energy: -184.494 where: short stacking energy: -88.281 Base-Backbone interact. energy: 3.875 local terms energy: -110.056009 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -270.789529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.789529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.966437 (E_RNA) where: Base-Base interactions energy: -163.849 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.386 local terms energy: -106.731416 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -271.988345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.168038 (E_RNA) where: Base-Base interactions energy: -175.675 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.599 local terms energy: -95.894312 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -236.738547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.738547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.819668 (E_RNA) where: Base-Base interactions energy: -140.106 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.396 local terms energy: -97.318292 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -15.220 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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -441.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.670504 (E_RNA) where: Base-Base interactions energy: -302.695 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.020 local terms energy: -138.955775 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -436.528319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.528319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.776992 (E_RNA) where: Base-Base interactions energy: -288.882 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.036 local terms energy: -147.858765 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -41.208 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -435.022702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.022702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.336283 (E_RNA) where: Base-Base interactions energy: -286.860 where: short stacking energy: -131.153 Base-Backbone interact. energy: 0.335 local terms energy: -148.810427 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -395.917495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.917495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.246731 (E_RNA) where: Base-Base interactions energy: -270.937 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.502 local terms energy: -124.808252 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -376.091114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.091114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.290123 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -105.790 Base-Backbone interact. energy: -0.038 local terms energy: -131.986733 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -284.708205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.708205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.752314 (E_RNA) where: Base-Base interactions energy: -175.374 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.519 local terms energy: -108.859689 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -289.885165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.885165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.084623 (E_RNA) where: Base-Base interactions energy: -180.003 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.497 local terms energy: -109.585356 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -263.892323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.892323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.008653 (E_RNA) where: Base-Base interactions energy: -157.090 where: short stacking energy: -69.951 Base-Backbone interact. energy: 0.448 local terms energy: -107.366966 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -273.503606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.503606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.894534 (E_RNA) where: Base-Base interactions energy: -164.894 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.312 local terms energy: -108.688205 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -28.094 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -235.983534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.983534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.168174 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -61.289 Base-Backbone interact. energy: -0.612 local terms energy: -82.593226 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -452.375750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.375750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.444134 (E_RNA) where: Base-Base interactions energy: -300.534 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.027 local terms energy: -151.883658 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -42.271 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -431.765934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.765934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.810703 (E_RNA) where: Base-Base interactions energy: -282.440 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.092 local terms energy: -149.279121 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -44.560 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -424.501405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.501405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.564542 (E_RNA) where: Base-Base interactions energy: -286.858 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.016 local terms energy: -137.690821 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -42.501 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -385.147025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.337224 (E_RNA) where: Base-Base interactions energy: -271.347 where: short stacking energy: -102.659 Base-Backbone interact. energy: -0.470 local terms energy: -113.520046 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -26.253 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -372.410762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.410762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.783556 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.096 local terms energy: -134.679078 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -33.070 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -292.646108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.646108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.703789 (E_RNA) where: Base-Base interactions energy: -173.430 where: short stacking energy: -88.443 Base-Backbone interact. energy: 3.286 local terms energy: -122.559547 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -23.765 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -282.309994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.309994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.373302 (E_RNA) where: Base-Base interactions energy: -166.534 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.222 local terms energy: -115.616851 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -20.347 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: 184 Temperature: 1.250000 Total energy: -271.424670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.424670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.655119 (E_RNA) where: Base-Base interactions energy: -168.464 where: short stacking energy: -80.237 Base-Backbone interact. energy: -0.242 local terms energy: -102.949514 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -271.045462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.045462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.367832 (E_RNA) where: Base-Base interactions energy: -170.425 where: short stacking energy: -63.800 Base-Backbone interact. energy: 0.116 local terms energy: -101.058474 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -13.271 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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -211.979115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.979115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.450500 (E_RNA) where: Base-Base interactions energy: -121.595 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.509 local terms energy: -93.346790 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -444.896516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.896516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.898926 (E_RNA) where: Base-Base interactions energy: -300.481 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.168 local terms energy: -144.249918 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -41.144 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -432.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.072121 (E_RNA) where: Base-Base interactions energy: -298.359 where: short stacking energy: -135.443 Base-Backbone interact. energy: 2.646 local terms energy: -136.358943 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -431.980854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.980854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.039342 (E_RNA) where: Base-Base interactions energy: -294.972 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.064 local terms energy: -137.002819 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -395.360668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.493672 (E_RNA) where: Base-Base interactions energy: -267.015 where: short stacking energy: -103.158 Base-Backbone interact. energy: -1.187 local terms energy: -127.292315 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -30.253 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: 185 Temperature: 1.100000 Total energy: -370.286125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.286125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.721299 (E_RNA) where: Base-Base interactions energy: -243.120 where: short stacking energy: -107.572 Base-Backbone interact. energy: -1.090 local terms energy: -126.511160 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -32.632 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -306.923219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.923219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.136796 (E_RNA) where: Base-Base interactions energy: -181.102 where: short stacking energy: -98.212 Base-Backbone interact. energy: -0.088 local terms energy: -125.946780 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -296.471973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.471973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.493123 (E_RNA) where: Base-Base interactions energy: -184.019 where: short stacking energy: -94.444 Base-Backbone interact. energy: -0.022 local terms energy: -112.451520 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -266.688324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.688324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.998482 (E_RNA) where: Base-Base interactions energy: -153.965 where: short stacking energy: -70.372 Base-Backbone interact. energy: -0.264 local terms energy: -112.769399 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -18.935 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -275.342534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.342534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.590170 (E_RNA) where: Base-Base interactions energy: -171.570 where: short stacking energy: -78.122 Base-Backbone interact. energy: 2.378 local terms energy: -106.398722 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -214.181945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.181945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.055735 (E_RNA) where: Base-Base interactions energy: -126.432 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.198 local terms energy: -88.426069 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -437.700229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.700229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.249272 (E_RNA) where: Base-Base interactions energy: -293.992 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.072 local terms energy: -144.184983 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -38.262 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: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -432.190091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.190091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.271954 (E_RNA) where: Base-Base interactions energy: -284.037 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.159 local terms energy: -148.075369 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -434.656600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.656600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.671545 (E_RNA) where: Base-Base interactions energy: -286.378 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.033 local terms energy: -148.260222 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -42.196 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -379.488563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.488563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580409 (E_RNA) where: Base-Base interactions energy: -242.265 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.312 local terms energy: -137.003246 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -369.109982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.109982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.625907 (E_RNA) where: Base-Base interactions energy: -249.111 where: short stacking energy: -112.234 Base-Backbone interact. energy: 1.810 local terms energy: -122.325458 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -297.746711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.953137 (E_RNA) where: Base-Base interactions energy: -188.862 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.254 local terms energy: -108.836411 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -290.401209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.401209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.426738 (E_RNA) where: Base-Base interactions energy: -179.467 where: short stacking energy: -78.535 Base-Backbone interact. energy: -0.512 local terms energy: -110.448400 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -19.282 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: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -277.884020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.884020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.777876 (E_RNA) where: Base-Base interactions energy: -161.402 where: short stacking energy: -83.729 Base-Backbone interact. energy: 0.123 local terms energy: -117.498006 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -272.749181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.749181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.235833 (E_RNA) where: Base-Base interactions energy: -168.996 where: short stacking energy: -79.632 Base-Backbone interact. energy: 0.787 local terms energy: -105.026925 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -21.572 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: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -249.089294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.089294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.047937 (E_RNA) where: Base-Base interactions energy: -147.220 where: short stacking energy: -72.503 Base-Backbone interact. energy: 1.242 local terms energy: -104.069660 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -442.277281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.277281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.397784 (E_RNA) where: Base-Base interactions energy: -304.252 where: short stacking energy: -137.196 Base-Backbone interact. energy: 1.375 local terms energy: -139.521005 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -42.148 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: 187 Temperature: 0.950000 Total energy: -432.666381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.666381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.691032 (E_RNA) where: Base-Base interactions energy: -292.781 where: short stacking energy: -136.179 Base-Backbone interact. energy: -0.105 local terms energy: -139.804390 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -39.428 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -441.454448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.454448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.735756 (E_RNA) where: Base-Base interactions energy: -297.433 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.050 local terms energy: -144.252273 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -395.235849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.235849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.470983 (E_RNA) where: Base-Base interactions energy: -270.057 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.985 local terms energy: -124.428759 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -393.209671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307999 (E_RNA) where: Base-Base interactions energy: -255.736 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.026 local terms energy: -137.545878 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -35.162 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -300.272143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.272143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.761467 (E_RNA) where: Base-Base interactions energy: -196.005 where: short stacking energy: -93.188 Base-Backbone interact. energy: -1.899 local terms energy: -102.857785 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -283.103803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.103803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.856594 (E_RNA) where: Base-Base interactions energy: -173.083 where: short stacking energy: -83.601 Base-Backbone interact. energy: 3.257 local terms energy: -114.030335 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -19.348 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -273.326495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.326495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.798754 (E_RNA) where: Base-Base interactions energy: -167.688 where: short stacking energy: -83.421 Base-Backbone interact. energy: -1.605 local terms energy: -104.506289 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -23.823 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -250.310739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.310739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.062024 (E_RNA) where: Base-Base interactions energy: -155.914 where: short stacking energy: -71.798 Base-Backbone interact. energy: -0.147 local terms energy: -95.000380 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -20.895 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -254.685728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.685728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.809295 (E_RNA) where: Base-Base interactions energy: -156.589 where: short stacking energy: -80.199 Base-Backbone interact. energy: -0.611 local terms energy: -97.608997 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -19.021 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -441.404819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.404819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.466180 (E_RNA) where: Base-Base interactions energy: -293.735 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.145 local terms energy: -147.585932 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -39.232 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -440.117224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.117224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.272101 (E_RNA) where: Base-Base interactions energy: -296.064 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.004 local terms energy: -144.203956 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -429.221301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.221301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.320492 (E_RNA) where: Base-Base interactions energy: -287.037 where: short stacking energy: -130.044 Base-Backbone interact. energy: -0.135 local terms energy: -142.148438 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -388.307196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.382282 (E_RNA) where: Base-Base interactions energy: -260.824 where: short stacking energy: -106.502 Base-Backbone interact. energy: 0.189 local terms energy: -127.747353 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -380.977681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.977681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.991969 (E_RNA) where: Base-Base interactions energy: -258.382 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.179 local terms energy: -122.430261 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -34.935 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: 188 Temperature: 1.150000 Total energy: -320.258426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.258426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.471784 (E_RNA) where: Base-Base interactions energy: -198.356 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.297 local terms energy: -121.819300 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -275.386063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.386063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.776387 (E_RNA) where: Base-Base interactions energy: -161.819 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.332 local terms energy: -113.625406 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -275.043417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.043417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.043417 (E_RNA) where: Base-Base interactions energy: -161.209 where: short stacking energy: -68.653 Base-Backbone interact. energy: -0.065 local terms energy: -113.770039 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -19.456 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: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -271.015570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.015570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.088169 (E_RNA) where: Base-Base interactions energy: -171.865 where: short stacking energy: -81.469 Base-Backbone interact. energy: 0.282 local terms energy: -99.505606 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -257.400202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.400202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.705509 (E_RNA) where: Base-Base interactions energy: -164.607 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.133 local terms energy: -92.965167 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -444.211756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.257016 (E_RNA) where: Base-Base interactions energy: -298.523 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.002 local terms energy: -145.732091 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -430.636135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.636135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.747593 (E_RNA) where: Base-Base interactions energy: -286.964 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.021 local terms energy: -143.763051 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -42.043 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -440.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.274896 (E_RNA) where: Base-Base interactions energy: -292.784 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.225 local terms energy: -147.265807 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -40.472 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -394.107158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.107158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.138647 (E_RNA) where: Base-Base interactions energy: -264.353 where: short stacking energy: -108.869 Base-Backbone interact. energy: -0.044 local terms energy: -129.741355 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -34.323 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -367.110166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.110166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.213898 (E_RNA) where: Base-Base interactions energy: -245.666 where: short stacking energy: -99.914 Base-Backbone interact. energy: -0.298 local terms energy: -121.249759 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -318.600305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.600305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.777765 (E_RNA) where: Base-Base interactions energy: -203.683 where: short stacking energy: -100.989 Base-Backbone interact. energy: 1.274 local terms energy: -116.367926 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -284.885377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.885377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.128940 (E_RNA) where: Base-Base interactions energy: -170.483 where: short stacking energy: -74.879 Base-Backbone interact. energy: -0.120 local terms energy: -114.525165 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -21.881 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: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -274.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.216908 (E_RNA) where: Base-Base interactions energy: -164.140 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.353 local terms energy: -109.724639 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -272.532835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.532835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.362361 (E_RNA) where: Base-Base interactions energy: -164.330 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.124 local terms energy: -108.908299 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -21.138 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -264.562722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.562722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.865089 (E_RNA) where: Base-Base interactions energy: -160.830 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.161 local terms energy: -103.874583 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -453.736438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.736438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.887564 (E_RNA) where: Base-Base interactions energy: -296.972 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.172 local terms energy: -156.743683 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -44.584 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: 190 Temperature: 0.950000 Total energy: -438.675642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.675642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.889978 (E_RNA) where: Base-Base interactions energy: -298.421 where: short stacking energy: -141.001 Base-Backbone interact. energy: 0.941 local terms energy: -141.410382 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -423.641331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.641331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.690981 (E_RNA) where: Base-Base interactions energy: -283.795 where: short stacking energy: -123.954 Base-Backbone interact. energy: -0.093 local terms energy: -139.803242 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -38.294 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: 190 Temperature: 1.050000 Total energy: -398.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.032113 (E_RNA) where: Base-Base interactions energy: -280.531 where: short stacking energy: -119.611 Base-Backbone interact. energy: 1.061 local terms energy: -119.561784 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -357.833328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.833328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.083466 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -105.870 Base-Backbone interact. energy: 2.383 local terms energy: -124.796872 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -299.656688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.656688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.329877 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -79.167 Base-Backbone interact. energy: 0.752 local terms energy: -122.825203 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -262.930504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.930504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.281035 (E_RNA) where: Base-Base interactions energy: -156.583 where: short stacking energy: -61.494 Base-Backbone interact. energy: -1.442 local terms energy: -105.255910 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -277.765948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.765948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.021656 (E_RNA) where: Base-Base interactions energy: -163.723 where: short stacking energy: -77.926 Base-Backbone interact. energy: -0.036 local terms energy: -114.263210 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -286.170425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.170425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.445361 (E_RNA) where: Base-Base interactions energy: -170.135 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.059 local terms energy: -116.251036 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -20.398 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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -255.768476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.768476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.922545 (E_RNA) where: Base-Base interactions energy: -141.520 where: short stacking energy: -57.900 Base-Backbone interact. energy: -0.243 local terms energy: -114.158795 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -439.900851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.900851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.970130 (E_RNA) where: Base-Base interactions energy: -290.332 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.046 local terms energy: -149.592029 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -436.335645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.335645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.411835 (E_RNA) where: Base-Base interactions energy: -290.684 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.041 local terms energy: -145.686940 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -43.356 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: 191 Temperature: 1.000000 Total energy: -429.665108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.665108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.714216 (E_RNA) where: Base-Base interactions energy: -290.240 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.102 local terms energy: -139.371877 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -43.518 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -385.280356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.280356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.307762 (E_RNA) where: Base-Base interactions energy: -255.519 where: short stacking energy: -107.503 Base-Backbone interact. energy: -0.225 local terms energy: -129.563967 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -33.881 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -357.752705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.752705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.815904 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -102.362 Base-Backbone interact. energy: -0.113 local terms energy: -115.864198 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -30.243 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -285.695200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.695200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.915890 (E_RNA) where: Base-Base interactions energy: -190.860 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.474 local terms energy: -94.581353 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -19.996 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: 191 Temperature: 1.200000 Total energy: -290.460533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.460533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.462692 (E_RNA) where: Base-Base interactions energy: -167.279 where: short stacking energy: -82.130 Base-Backbone interact. energy: -0.542 local terms energy: -122.641933 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -263.906028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.906028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.089203 (E_RNA) where: Base-Base interactions energy: -174.699 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.370 local terms energy: -89.020978 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -280.641253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.641253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.870830 (E_RNA) where: Base-Base interactions energy: -168.362 where: short stacking energy: -72.037 Base-Backbone interact. energy: 2.450 local terms energy: -114.958494 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -23.714 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: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -254.922797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.922797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.198295 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.772 local terms energy: -100.006374 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -443.410140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.410140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.438930 (E_RNA) where: Base-Base interactions energy: -296.159 where: short stacking energy: -129.979 Base-Backbone interact. energy: 0.603 local terms energy: -147.882967 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -41.739 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -432.006226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.006226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.291517 (E_RNA) where: Base-Base interactions energy: -287.297 where: short stacking energy: -117.912 Base-Backbone interact. energy: -0.223 local terms energy: -144.771564 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.277 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -411.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.817616 (E_RNA) where: Base-Base interactions energy: -279.348 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.105 local terms energy: -132.364232 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -415.231830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.231830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.334044 (E_RNA) where: Base-Base interactions energy: -285.471 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.003 local terms energy: -129.860336 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -44.064 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: 192 Temperature: 1.100000 Total energy: -298.109579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.109579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.158340 (E_RNA) where: Base-Base interactions energy: -182.266 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.407 local terms energy: -115.485521 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -23.030 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: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -347.490760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.490760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.563167 (E_RNA) where: Base-Base interactions energy: -229.627 where: short stacking energy: -96.944 Base-Backbone interact. energy: -0.676 local terms energy: -117.260453 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -30.097 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: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -283.384809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.384809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.640964 (E_RNA) where: Base-Base interactions energy: -177.465 where: short stacking energy: -85.141 Base-Backbone interact. energy: 3.898 local terms energy: -110.073622 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -23.196 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -287.105184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.105184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.136401 (E_RNA) where: Base-Base interactions energy: -171.928 where: short stacking energy: -84.618 Base-Backbone interact. energy: -0.131 local terms energy: -115.076752 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -314.017237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.017237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.158920 (E_RNA) where: Base-Base interactions energy: -200.144 where: short stacking energy: -86.618 Base-Backbone interact. energy: 1.222 local terms energy: -115.236283 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -240.548375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.548375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.419448 (E_RNA) where: Base-Base interactions energy: -147.811 where: short stacking energy: -72.208 Base-Backbone interact. energy: 1.174 local terms energy: -94.781864 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -443.322470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.322470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.403059 (E_RNA) where: Base-Base interactions energy: -299.401 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.014 local terms energy: -143.987947 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -431.325878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.325878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.486401 (E_RNA) where: Base-Base interactions energy: -282.866 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.330 local terms energy: -148.290470 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -42.192 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -407.526356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.526356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.759522 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.344 local terms energy: -136.071583 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -37.277 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -427.843244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.843244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.844373 (E_RNA) where: Base-Base interactions energy: -282.002 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.035 local terms energy: -145.808037 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -42.395 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -306.009888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.009888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.081589 (E_RNA) where: Base-Base interactions energy: -185.581 where: short stacking energy: -92.672 Base-Backbone interact. energy: -0.497 local terms energy: -120.003473 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -375.102850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.102850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.282386 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.461 local terms energy: -132.202629 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -297.996389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.996389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.175182 (E_RNA) where: Base-Base interactions energy: -182.580 where: short stacking energy: -89.437 Base-Backbone interact. energy: -0.023 local terms energy: -115.572209 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -23.026 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: 193 Temperature: 1.250000 Total energy: -268.371615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.371615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644769 (E_RNA) where: Base-Base interactions energy: -173.443 where: short stacking energy: -79.329 Base-Backbone interact. energy: -0.306 local terms energy: -94.895657 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -272.490165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.490165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.649176 (E_RNA) where: Base-Base interactions energy: -163.778 where: short stacking energy: -78.434 Base-Backbone interact. energy: -0.447 local terms energy: -108.423361 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -20.471 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -241.970429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.970429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.028464 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -66.877 Base-Backbone interact. energy: -0.174 local terms energy: -96.912989 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -450.466962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.603466 (E_RNA) where: Base-Base interactions energy: -307.686 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.003 local terms energy: -142.914855 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -428.900615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.900615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.054696 (E_RNA) where: Base-Base interactions energy: -280.046 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.103 local terms energy: -148.906283 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -40.940 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -423.881677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.881677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.204398 (E_RNA) where: Base-Base interactions energy: -284.697 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.093 local terms energy: -139.414058 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -411.091577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.091577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.130810 (E_RNA) where: Base-Base interactions energy: -274.406 where: short stacking energy: -114.579 Base-Backbone interact. energy: -1.779 local terms energy: -134.945341 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -399.398693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.398693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.686710 (E_RNA) where: Base-Base interactions energy: -267.927 where: short stacking energy: -124.717 Base-Backbone interact. energy: -0.921 local terms energy: -130.837856 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -32.809 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: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -291.277219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.277219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.377882 (E_RNA) where: Base-Base interactions energy: -173.305 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.987 local terms energy: -117.085540 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -24.041 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -285.601260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.601260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051052 (E_RNA) where: Base-Base interactions energy: -180.561 where: short stacking energy: -86.305 Base-Backbone interact. energy: -0.199 local terms energy: -105.291368 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -23.705 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: 194 Temperature: 1.250000 Total energy: -272.981229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.981229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140187 (E_RNA) where: Base-Base interactions energy: -159.092 where: short stacking energy: -76.256 Base-Backbone interact. energy: -0.447 local terms energy: -113.600886 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -275.063671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.063671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.072954 (E_RNA) where: Base-Base interactions energy: -161.844 where: short stacking energy: -66.108 Base-Backbone interact. energy: 0.387 local terms energy: -113.615932 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -22.006 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -258.755228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.755228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.963389 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -67.678 Base-Backbone interact. energy: 0.184 local terms energy: -106.015455 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -441.063053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.063053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.153053 (E_RNA) where: Base-Base interactions energy: -300.388 where: short stacking energy: -128.007 Base-Backbone interact. energy: 0.749 local terms energy: -141.514524 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -429.356971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.356971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.575093 (E_RNA) where: Base-Base interactions energy: -289.096 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.167 local terms energy: -140.311827 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -37.078 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: 195 Temperature: 1.000000 Total energy: -425.494734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.494734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.576192 (E_RNA) where: Base-Base interactions energy: -286.987 where: short stacking energy: -129.180 Base-Backbone interact. energy: -0.046 local terms energy: -138.543600 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -41.758 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: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -397.508752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543628 (E_RNA) where: Base-Base interactions energy: -270.463 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.251 local terms energy: -126.829431 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -385.533926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.533926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.781305 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -116.474 Base-Backbone interact. energy: -1.085 local terms energy: -120.003512 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -296.945399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.945399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.965726 (E_RNA) where: Base-Base interactions energy: -176.119 where: short stacking energy: -67.848 Base-Backbone interact. energy: 3.854 local terms energy: -124.700423 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -298.573179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.573179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.734330 (E_RNA) where: Base-Base interactions energy: -185.359 where: short stacking energy: -92.968 Base-Backbone interact. energy: -0.416 local terms energy: -112.959342 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -267.500160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.500160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.558941 (E_RNA) where: Base-Base interactions energy: -169.297 where: short stacking energy: -75.470 Base-Backbone interact. energy: -0.057 local terms energy: -98.204548 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -21.730 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: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -253.565452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.565452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.117733 (E_RNA) where: Base-Base interactions energy: -158.121 where: short stacking energy: -76.840 Base-Backbone interact. energy: -0.540 local terms energy: -95.456495 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -252.798272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.798272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.940103 (E_RNA) where: Base-Base interactions energy: -156.824 where: short stacking energy: -71.429 Base-Backbone interact. energy: -0.260 local terms energy: -95.855979 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -20.317 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -427.671039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.671039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.023298 (E_RNA) where: Base-Base interactions energy: -288.465 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.747 local terms energy: -138.811327 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -435.576036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.576036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.671198 (E_RNA) where: Base-Base interactions energy: -291.324 where: short stacking energy: -123.605 Base-Backbone interact. energy: -0.115 local terms energy: -144.232278 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -428.321078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.321078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.380162 (E_RNA) where: Base-Base interactions energy: -299.884 where: short stacking energy: -131.970 Base-Backbone interact. energy: -0.040 local terms energy: -128.456131 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -40.152 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: 196 Temperature: 1.050000 Total energy: -381.195666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.195666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244398 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.370 local terms energy: -116.675920 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -414.852817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.852817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.456490 (E_RNA) where: Base-Base interactions energy: -279.969 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.101 local terms energy: -135.386527 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -300.622744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.622744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.715091 (E_RNA) where: Base-Base interactions energy: -184.757 where: short stacking energy: -81.278 Base-Backbone interact. energy: -1.076 local terms energy: -114.882018 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -294.765478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.765478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.992968 (E_RNA) where: Base-Base interactions energy: -178.981 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.048 local terms energy: -115.964596 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -28.476 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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -272.388686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.388686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.507750 (E_RNA) where: Base-Base interactions energy: -165.348 where: short stacking energy: -72.717 Base-Backbone interact. energy: -0.795 local terms energy: -106.364712 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -253.030528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.030528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.199487 (E_RNA) where: Base-Base interactions energy: -158.959 where: short stacking energy: -77.049 Base-Backbone interact. energy: -0.193 local terms energy: -94.047068 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -255.180614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.370326 (E_RNA) where: Base-Base interactions energy: -149.009 where: short stacking energy: -72.363 Base-Backbone interact. energy: -0.262 local terms energy: -106.098508 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -427.697193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.697193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.021034 (E_RNA) where: Base-Base interactions energy: -285.938 where: short stacking energy: -119.636 Base-Backbone interact. energy: -0.120 local terms energy: -141.962892 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -440.656250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.656250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.861364 (E_RNA) where: Base-Base interactions energy: -289.613 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.222 local terms energy: -151.026350 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -431.041604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.041604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.041604 (E_RNA) where: Base-Base interactions energy: -292.637 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.005 local terms energy: -138.400051 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -422.982440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.073381 (E_RNA) where: Base-Base interactions energy: -277.253 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.071 local terms energy: -145.749565 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -39.489 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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -384.941635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.941635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.205439 (E_RNA) where: Base-Base interactions energy: -255.816 where: short stacking energy: -108.769 Base-Backbone interact. energy: -0.113 local terms energy: -129.276444 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -30.246 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -291.867724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.867724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.487598 (E_RNA) where: Base-Base interactions energy: -175.546 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.026 local terms energy: -116.915517 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -22.707 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -285.132617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.132617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.294859 (E_RNA) where: Base-Base interactions energy: -181.370 where: short stacking energy: -92.972 Base-Backbone interact. energy: 0.363 local terms energy: -104.288494 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -269.388832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.388832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.523967 (E_RNA) where: Base-Base interactions energy: -160.203 where: short stacking energy: -66.572 Base-Backbone interact. energy: -1.740 local terms energy: -107.581020 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -260.404764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.404764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.741267 (E_RNA) where: Base-Base interactions energy: -153.421 where: short stacking energy: -76.997 Base-Backbone interact. energy: -1.197 local terms energy: -106.122731 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -17.861 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -252.479288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.479288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.678040 (E_RNA) where: Base-Base interactions energy: -155.729 where: short stacking energy: -58.644 Base-Backbone interact. energy: -0.142 local terms energy: -96.806139 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -444.291867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.291867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.671586 (E_RNA) where: Base-Base interactions energy: -307.069 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.445 local terms energy: -137.157380 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -42.305 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -418.503689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.503689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.710766 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.280 local terms energy: -138.576591 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -420.782962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.782962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.860239 (E_RNA) where: Base-Base interactions energy: -274.664 where: short stacking energy: -121.843 Base-Backbone interact. energy: -0.059 local terms energy: -146.137329 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.777 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: 198 Temperature: 1.050000 Total energy: -413.391451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.391451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.423112 (E_RNA) where: Base-Base interactions energy: -281.924 where: short stacking energy: -122.400 Base-Backbone interact. energy: -0.238 local terms energy: -131.261516 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -381.063865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.063865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.237997 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.203 local terms energy: -120.387474 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -312.412145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.412145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.639211 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -94.732 Base-Backbone interact. energy: -0.130 local terms energy: -121.226260 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -289.169544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.169544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.220389 (E_RNA) where: Base-Base interactions energy: -179.405 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.305 local terms energy: -109.511087 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -277.001121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.001121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.442701 (E_RNA) where: Base-Base interactions energy: -173.199 where: short stacking energy: -73.718 Base-Backbone interact. energy: -0.491 local terms energy: -103.752082 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -273.727269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.727269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.762814 (E_RNA) where: Base-Base interactions energy: -187.440 where: short stacking energy: -80.863 Base-Backbone interact. energy: -0.211 local terms energy: -86.112158 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -13.056 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -243.222148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.222148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.403952 (E_RNA) where: Base-Base interactions energy: -147.490 where: short stacking energy: -65.705 Base-Backbone interact. energy: 0.267 local terms energy: -96.181804 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -444.729432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.729432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.861078 (E_RNA) where: Base-Base interactions energy: -295.817 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.020 local terms energy: -149.023773 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -45.285 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -437.306073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.306073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.444818 (E_RNA) where: Base-Base interactions energy: -298.205 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.051 local terms energy: -139.188364 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -431.434357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.434357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.483217 (E_RNA) where: Base-Base interactions energy: -289.503 where: short stacking energy: -136.309 Base-Backbone interact. energy: -0.043 local terms energy: -141.937486 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -42.035 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -393.252567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.252567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.563336 (E_RNA) where: Base-Base interactions energy: -269.707 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.059 local terms energy: -123.797118 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -34.116 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -390.861961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.861961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.875344 (E_RNA) where: Base-Base interactions energy: -268.935 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.242 local terms energy: -121.698466 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -299.600063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.600063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.887312 (E_RNA) where: Base-Base interactions energy: -187.409 where: short stacking energy: -100.417 Base-Backbone interact. energy: 1.300 local terms energy: -113.778426 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -35.568 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: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -287.235541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.235541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.770115 (E_RNA) where: Base-Base interactions energy: -184.307 where: short stacking energy: -81.318 Base-Backbone interact. energy: 3.059 local terms energy: -106.522039 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -287.166633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.166633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.738802 (E_RNA) where: Base-Base interactions energy: -170.106 where: short stacking energy: -88.509 Base-Backbone interact. energy: -0.265 local terms energy: -117.368059 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -24.067 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -266.892871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.892871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.404156 (E_RNA) where: Base-Base interactions energy: -169.866 where: short stacking energy: -76.114 Base-Backbone interact. energy: -0.053 local terms energy: -98.485419 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -249.729315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.729315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.745851 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -60.902 Base-Backbone interact. energy: 5.380 local terms energy: -88.465560 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -12.739 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -448.868536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.868536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040890 (E_RNA) where: Base-Base interactions energy: -307.488 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.613 local terms energy: -140.940096 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -41.178 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: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -433.186219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.186219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.189504 (E_RNA) where: Base-Base interactions energy: -291.868 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.092 local terms energy: -141.229007 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -431.190557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.221509 (E_RNA) where: Base-Base interactions energy: -281.724 where: short stacking energy: -124.636 Base-Backbone interact. energy: 0.149 local terms energy: -149.646779 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -43.303 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -396.998670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.998670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.012485 (E_RNA) where: Base-Base interactions energy: -270.945 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.565 local terms energy: -125.502004 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -395.590754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.590754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.813769 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.947 local terms energy: -127.647500 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -287.056574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.056574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.514744 (E_RNA) where: Base-Base interactions energy: -175.617 where: short stacking energy: -81.033 Base-Backbone interact. energy: -0.774 local terms energy: -111.123169 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -23.565 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -284.043834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.043834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.304422 (E_RNA) where: Base-Base interactions energy: -163.547 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.197 local terms energy: -120.559913 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -24.043 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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -278.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.642992 (E_RNA) where: Base-Base interactions energy: -178.817 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.193 local terms energy: -99.632080 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -20.093 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -291.065918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.065918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.513180 (E_RNA) where: Base-Base interactions energy: -176.881 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.215 local terms energy: -114.417313 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -257.176238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.176238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.538483 (E_RNA) where: Base-Base interactions energy: -155.124 where: short stacking energy: -65.923 Base-Backbone interact. energy: 0.039 local terms energy: -102.453783 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -444.348083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.348083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.479985 (E_RNA) where: Base-Base interactions energy: -299.516 where: short stacking energy: -138.989 Base-Backbone interact. energy: 2.416 local terms energy: -147.379642 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -448.696143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.696143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.310867 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.243 local terms energy: -146.310236 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -415.873634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.873634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.922724 (E_RNA) where: Base-Base interactions energy: -277.940 where: short stacking energy: -128.342 Base-Backbone interact. energy: -0.324 local terms energy: -137.658627 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -42.997 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: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -415.732843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.732843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.841987 (E_RNA) where: Base-Base interactions energy: -276.507 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.073 local terms energy: -139.261713 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -368.418595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.418595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.675171 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.722 local terms energy: -123.559669 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -295.562461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.562461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.930787 (E_RNA) where: Base-Base interactions energy: -182.641 where: short stacking energy: -103.139 Base-Backbone interact. energy: 1.114 local terms energy: -114.403635 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -285.116455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.116455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.303728 (E_RNA) where: Base-Base interactions energy: -166.520 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.135 local terms energy: -118.649382 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -25.409 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -340.492573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.492573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.573190 (E_RNA) where: Base-Base interactions energy: -239.207 where: short stacking energy: -88.702 Base-Backbone interact. energy: 0.090 local terms energy: -101.455908 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -265.488686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.488686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.546668 (E_RNA) where: Base-Base interactions energy: -158.282 where: short stacking energy: -79.823 Base-Backbone interact. energy: -0.912 local terms energy: -106.352667 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -19.816 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -249.180700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.180700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.362212 (E_RNA) where: Base-Base interactions energy: -142.293 where: short stacking energy: -73.258 Base-Backbone interact. energy: 0.509 local terms energy: -110.578349 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -441.612320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.612320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.694861 (E_RNA) where: Base-Base interactions energy: -295.653 where: short stacking energy: -136.308 Base-Backbone interact. energy: -0.389 local terms energy: -145.652265 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -39.442 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: 202 Temperature: 0.950000 Total energy: -431.145712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.145712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.177995 (E_RNA) where: Base-Base interactions energy: -287.688 where: short stacking energy: -129.186 Base-Backbone interact. energy: -0.060 local terms energy: -143.430454 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -428.300687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.300687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.309875 (E_RNA) where: Base-Base interactions energy: -286.107 where: short stacking energy: -125.072 Base-Backbone interact. energy: 0.416 local terms energy: -142.618298 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -41.442 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -416.658428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.658428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.169509 (E_RNA) where: Base-Base interactions energy: -281.748 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.094 local terms energy: -135.327183 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -388.964442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.964442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.526688 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -100.487 Base-Backbone interact. energy: -1.899 local terms energy: -128.069874 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -29.784 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: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -290.777868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.777868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.236682 (E_RNA) where: Base-Base interactions energy: -173.888 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.417 local terms energy: -116.931988 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -388.376393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.376393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.471837 (E_RNA) where: Base-Base interactions energy: -261.174 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.664 local terms energy: -126.634466 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -279.314128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.314128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.441490 (E_RNA) where: Base-Base interactions energy: -174.722 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.451 local terms energy: -104.268526 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -268.212887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.212887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.275352 (E_RNA) where: Base-Base interactions energy: -166.692 where: short stacking energy: -79.685 Base-Backbone interact. energy: 1.260 local terms energy: -102.843187 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -258.807520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.807520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.904901 (E_RNA) where: Base-Base interactions energy: -156.219 where: short stacking energy: -61.025 Base-Backbone interact. energy: 3.884 local terms energy: -106.570753 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -16.214 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: 203 Temperature: 0.900000 Total energy: -440.296749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.296749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.357701 (E_RNA) where: Base-Base interactions energy: -307.402 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.063 local terms energy: -132.892535 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -41.742 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -438.983116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.983116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.247192 (E_RNA) where: Base-Base interactions energy: -295.127 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.011 local terms energy: -144.109696 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -418.668030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.668030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.759681 (E_RNA) where: Base-Base interactions energy: -283.246 where: short stacking energy: -127.261 Base-Backbone interact. energy: -0.098 local terms energy: -135.416063 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -416.196207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.196207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.196207 (E_RNA) where: Base-Base interactions energy: -281.473 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.015 local terms energy: -134.708667 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -36.397 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -405.693973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.693973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.077316 (E_RNA) where: Base-Base interactions energy: -269.626 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.251 local terms energy: -136.200096 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -359.644057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.644057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.954917 (E_RNA) where: Base-Base interactions energy: -246.621 where: short stacking energy: -99.701 Base-Backbone interact. energy: 0.652 local terms energy: -113.985755 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -27.431 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -276.708148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.708148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.820665 (E_RNA) where: Base-Base interactions energy: -165.265 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.257 local terms energy: -111.298999 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -280.663152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.663152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.270270 (E_RNA) where: Base-Base interactions energy: -178.709 where: short stacking energy: -76.132 Base-Backbone interact. energy: 0.186 local terms energy: -102.747144 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -267.254064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.254064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.362822 (E_RNA) where: Base-Base interactions energy: -161.771 where: short stacking energy: -81.020 Base-Backbone interact. energy: -0.197 local terms energy: -105.394841 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -259.961715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.961715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.010173 (E_RNA) where: Base-Base interactions energy: -156.306 where: short stacking energy: -71.085 Base-Backbone interact. energy: 1.078 local terms energy: -104.781825 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -13.892 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -441.493034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.493034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.520455 (E_RNA) where: Base-Base interactions energy: -290.030 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.024 local terms energy: -151.465760 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -43.754 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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -438.266967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.318099 (E_RNA) where: Base-Base interactions energy: -296.681 where: short stacking energy: -137.511 Base-Backbone interact. energy: -0.727 local terms energy: -140.910244 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -425.355749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.355749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.561411 (E_RNA) where: Base-Base interactions energy: -281.487 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.080 local terms energy: -143.995109 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -428.779463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.779463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.291726 (E_RNA) where: Base-Base interactions energy: -280.365 where: short stacking energy: -132.868 Base-Backbone interact. energy: 0.704 local terms energy: -149.631023 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -42.507 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -386.814147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.884517 (E_RNA) where: Base-Base interactions energy: -260.825 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.179 local terms energy: -125.881154 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -33.481 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: 204 Temperature: 1.150000 Total energy: -361.341682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.341682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.592003 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.370 local terms energy: -116.013337 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -33.058 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -296.281115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.281115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.310836 (E_RNA) where: Base-Base interactions energy: -183.745 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.181 local terms energy: -112.384131 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -271.335355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.335355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.449990 (E_RNA) where: Base-Base interactions energy: -160.914 where: short stacking energy: -71.419 Base-Backbone interact. energy: -0.348 local terms energy: -110.187945 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -259.578689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.578689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.900298 (E_RNA) where: Base-Base interactions energy: -162.750 where: short stacking energy: -80.240 Base-Backbone interact. energy: 0.475 local terms energy: -97.625460 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -18.875 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -239.641566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.641566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.117009 (E_RNA) where: Base-Base interactions energy: -143.395 where: short stacking energy: -70.185 Base-Backbone interact. energy: 2.384 local terms energy: -99.106212 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -443.659735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.659735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.855969 (E_RNA) where: Base-Base interactions energy: -299.200 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.746 local terms energy: -143.910099 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -42.998 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -433.918578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.918578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.096170 (E_RNA) where: Base-Base interactions energy: -296.058 where: short stacking energy: -134.217 Base-Backbone interact. energy: -0.558 local terms energy: -137.480341 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -37.266 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -436.467142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.467142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.660436 (E_RNA) where: Base-Base interactions energy: -305.568 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.427 local terms energy: -130.665690 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -425.417876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.417876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.645647 (E_RNA) where: Base-Base interactions energy: -282.806 where: short stacking energy: -133.420 Base-Backbone interact. energy: 0.535 local terms energy: -143.374141 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -377.023520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.023520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.099932 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.168 local terms energy: -128.480205 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -365.166283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.662253 (E_RNA) where: Base-Base interactions energy: -248.929 where: short stacking energy: -103.820 Base-Backbone interact. energy: -1.340 local terms energy: -115.393277 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -279.922384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.922384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.105847 (E_RNA) where: Base-Base interactions energy: -179.265 where: short stacking energy: -82.324 Base-Backbone interact. energy: -0.074 local terms energy: -100.766956 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -271.369878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.369878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.808032 (E_RNA) where: Base-Base interactions energy: -169.925 where: short stacking energy: -81.480 Base-Backbone interact. energy: -0.556 local terms energy: -101.327173 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -280.291593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.291593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.946375 (E_RNA) where: Base-Base interactions energy: -164.317 where: short stacking energy: -84.705 Base-Backbone interact. energy: -0.521 local terms energy: -116.107889 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -245.312801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.312801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.383450 (E_RNA) where: Base-Base interactions energy: -155.214 where: short stacking energy: -70.105 Base-Backbone interact. energy: 0.824 local terms energy: -90.994371 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -16.193 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -443.061954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.061954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.240448 (E_RNA) where: Base-Base interactions energy: -293.976 where: short stacking energy: -127.366 Base-Backbone interact. energy: -0.011 local terms energy: -149.253290 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -39.192 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: 206 Temperature: 0.950000 Total energy: -434.606490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.606490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.928614 (E_RNA) where: Base-Base interactions energy: -300.068 where: short stacking energy: -137.357 Base-Backbone interact. energy: -0.520 local terms energy: -134.340450 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -41.887 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -431.970537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.970537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.970537 (E_RNA) where: Base-Base interactions energy: -287.119 where: short stacking energy: -119.857 Base-Backbone interact. energy: 0.282 local terms energy: -145.132981 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -41.687 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: 206 Temperature: 1.050000 Total energy: -428.184520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.184520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.204571 (E_RNA) where: Base-Base interactions energy: -295.573 where: short stacking energy: -130.529 Base-Backbone interact. energy: 2.511 local terms energy: -135.142165 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -380.080155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.080155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.187261 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -106.955 Base-Backbone interact. energy: -0.464 local terms energy: -121.172368 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -31.203 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -361.765203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.765203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.803026 (E_RNA) where: Base-Base interactions energy: -239.005 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.344 local terms energy: -122.454093 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -278.222950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.222950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.300723 (E_RNA) where: Base-Base interactions energy: -165.101 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.094 local terms energy: -113.106108 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -292.508388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.508388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.687226 (E_RNA) where: Base-Base interactions energy: -170.539 where: short stacking energy: -80.409 Base-Backbone interact. energy: -0.225 local terms energy: -121.922985 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -260.996075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.996075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.355126 (E_RNA) where: Base-Base interactions energy: -148.813 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.095 local terms energy: -112.446785 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -273.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.313936 (E_RNA) where: Base-Base interactions energy: -164.077 where: short stacking energy: -78.421 Base-Backbone interact. energy: -0.013 local terms energy: -110.224265 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -452.043681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.043681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.339091 (E_RNA) where: Base-Base interactions energy: -302.047 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.006 local terms energy: -150.285324 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -435.202680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.202680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.217007 (E_RNA) where: Base-Base interactions energy: -291.904 where: short stacking energy: -130.223 Base-Backbone interact. energy: 0.679 local terms energy: -143.992783 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -437.161600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.161600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.333142 (E_RNA) where: Base-Base interactions energy: -293.568 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.010 local terms energy: -143.755152 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -43.126 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -381.920000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.318820 (E_RNA) where: Base-Base interactions energy: -251.603 where: short stacking energy: -111.644 Base-Backbone interact. energy: 1.129 local terms energy: -131.844940 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -34.575 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -396.986645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.986645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.341107 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.096 local terms energy: -131.516578 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -350.108330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.108330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.262865 (E_RNA) where: Base-Base interactions energy: -230.834 where: short stacking energy: -105.391 Base-Backbone interact. energy: 0.250 local terms energy: -119.678911 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -282.365924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.365924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.547985 (E_RNA) where: Base-Base interactions energy: -164.862 where: short stacking energy: -82.537 Base-Backbone interact. energy: 0.896 local terms energy: -118.581987 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -27.140 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: 207 Temperature: 1.250000 Total energy: -279.873936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.873936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.059579 (E_RNA) where: Base-Base interactions energy: -175.524 where: short stacking energy: -82.483 Base-Backbone interact. energy: -0.389 local terms energy: -104.146432 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -267.797936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.797936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.993850 (E_RNA) where: Base-Base interactions energy: -172.032 where: short stacking energy: -78.157 Base-Backbone interact. energy: 0.596 local terms energy: -96.557806 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -14.945 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -260.125954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.125954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.392431 (E_RNA) where: Base-Base interactions energy: -159.214 where: short stacking energy: -82.011 Base-Backbone interact. energy: 0.081 local terms energy: -101.259771 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -446.485899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.485899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.666339 (E_RNA) where: Base-Base interactions energy: -297.960 where: short stacking energy: -131.092 Base-Backbone interact. energy: -0.015 local terms energy: -148.692062 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -438.171275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.171275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.240024 (E_RNA) where: Base-Base interactions energy: -292.970 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.181 local terms energy: -145.088785 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -436.355305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.355305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.414099 (E_RNA) where: Base-Base interactions energy: -287.942 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.009 local terms energy: -148.462483 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -43.636 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -391.865623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.987396 (E_RNA) where: Base-Base interactions energy: -258.883 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.071 local terms energy: -133.033065 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -348.507267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.507267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.743921 (E_RNA) where: Base-Base interactions energy: -227.596 where: short stacking energy: -98.427 Base-Backbone interact. energy: -1.092 local terms energy: -120.055902 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -386.474476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.474476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.562477 (E_RNA) where: Base-Base interactions energy: -264.032 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.166 local terms energy: -122.363959 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -276.829113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.829113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.001681 (E_RNA) where: Base-Base interactions energy: -162.443 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.086 local terms energy: -114.472552 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -268.435255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.435255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.489821 (E_RNA) where: Base-Base interactions energy: -152.950 where: short stacking energy: -71.917 Base-Backbone interact. energy: 4.520 local terms energy: -120.059936 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -264.354424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.354424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.500875 (E_RNA) where: Base-Base interactions energy: -167.288 where: short stacking energy: -77.986 Base-Backbone interact. energy: -0.312 local terms energy: -96.900928 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -241.046872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.046872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.134584 (E_RNA) where: Base-Base interactions energy: -141.745 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.244 local terms energy: -99.146103 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -7.954 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: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -453.453777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.453777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.652852 (E_RNA) where: Base-Base interactions energy: -308.154 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.432 local terms energy: -145.067074 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -41.689 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -435.648338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.648338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.947999 (E_RNA) where: Base-Base interactions energy: -296.312 where: short stacking energy: -128.493 Base-Backbone interact. energy: -0.016 local terms energy: -139.619928 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -39.899 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: 209 Temperature: 1.000000 Total energy: -428.149094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.149094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.200101 (E_RNA) where: Base-Base interactions energy: -288.580 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.077 local terms energy: -139.543032 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -368.050658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.050658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.198276 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -103.697 Base-Backbone interact. energy: 1.085 local terms energy: -131.975123 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -30.255 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: 209 Temperature: 1.100000 Total energy: -347.308136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.308136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.383678 (E_RNA) where: Base-Base interactions energy: -226.221 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.753 local terms energy: -120.409680 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -409.708092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.708092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.802053 (E_RNA) where: Base-Base interactions energy: -280.304 where: short stacking energy: -121.079 Base-Backbone interact. energy: -0.132 local terms energy: -129.366816 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -290.059141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.059141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.198805 (E_RNA) where: Base-Base interactions energy: -181.583 where: short stacking energy: -84.267 Base-Backbone interact. energy: -0.172 local terms energy: -108.444564 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -23.828 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: 209 Temperature: 1.250000 Total energy: -276.328729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.328729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.469338 (E_RNA) where: Base-Base interactions energy: -164.789 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.238 local terms energy: -111.442637 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -263.852885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.852885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.216994 (E_RNA) where: Base-Base interactions energy: -155.982 where: short stacking energy: -78.580 Base-Backbone interact. energy: 1.113 local terms energy: -109.348290 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -265.498336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.498336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.751083 (E_RNA) where: Base-Base interactions energy: -173.945 where: short stacking energy: -73.203 Base-Backbone interact. energy: 0.527 local terms energy: -92.332687 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -22.128 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -442.683526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.717110 (E_RNA) where: Base-Base interactions energy: -300.059 where: short stacking energy: -132.960 Base-Backbone interact. energy: -0.021 local terms energy: -142.636905 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -446.864194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.864194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.972107 (E_RNA) where: Base-Base interactions energy: -308.862 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.051 local terms energy: -138.059145 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -430.105803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.105803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.184746 (E_RNA) where: Base-Base interactions energy: -298.303 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.070 local terms energy: -131.812550 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -373.626783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.626783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.662745 (E_RNA) where: Base-Base interactions energy: -249.894 where: short stacking energy: -104.305 Base-Backbone interact. energy: 0.967 local terms energy: -124.735655 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -29.825 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -415.515681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.515681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.677850 (E_RNA) where: Base-Base interactions energy: -282.737 where: short stacking energy: -126.639 Base-Backbone interact. energy: -0.058 local terms energy: -132.882752 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -40.280 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: 210 Temperature: 1.150000 Total energy: -347.172101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.172101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.302358 (E_RNA) where: Base-Base interactions energy: -231.827 where: short stacking energy: -99.228 Base-Backbone interact. energy: 0.787 local terms energy: -116.262926 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -295.323489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.323489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.842033 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.108 local terms energy: -114.571822 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -279.486173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.486173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.528766 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.814 local terms energy: -107.696808 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -269.742655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.742655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.013323 (E_RNA) where: Base-Base interactions energy: -171.124 where: short stacking energy: -80.286 Base-Backbone interact. energy: 1.886 local terms energy: -100.775565 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -254.531172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.531172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.816861 (E_RNA) where: Base-Base interactions energy: -158.321 where: short stacking energy: -79.923 Base-Backbone interact. energy: 2.887 local terms energy: -99.382576 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -17.857 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -443.862523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.862523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.999881 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.484 local terms energy: -148.317166 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -436.976666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.976666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.295997 (E_RNA) where: Base-Base interactions energy: -304.333 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.393 local terms energy: -132.570286 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -38.431 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -435.631145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.631145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.638880 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -134.095 Base-Backbone interact. energy: 0.129 local terms energy: -138.085536 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -420.466346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.466346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.733657 (E_RNA) where: Base-Base interactions energy: -282.806 where: short stacking energy: -118.995 Base-Backbone interact. energy: 2.147 local terms energy: -140.075132 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -38.975 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -378.684412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.684412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.773105 (E_RNA) where: Base-Base interactions energy: -251.259 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.241 local terms energy: -127.273231 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -27.111 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -352.475666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.475666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.545152 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -106.131 Base-Backbone interact. energy: -0.117 local terms energy: -121.562597 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -287.331433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.331433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.915743 (E_RNA) where: Base-Base interactions energy: -164.486 where: short stacking energy: -86.963 Base-Backbone interact. energy: -0.297 local terms energy: -123.132876 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -279.997970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.997970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.161287 (E_RNA) where: Base-Base interactions energy: -178.685 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.123 local terms energy: -101.352866 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -28.461 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -242.120191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.120191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.738745 (E_RNA) where: Base-Base interactions energy: -137.965 where: short stacking energy: -55.359 Base-Backbone interact. energy: 2.075 local terms energy: -106.849074 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -252.279401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.279401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.322751 (E_RNA) where: Base-Base interactions energy: -158.375 where: short stacking energy: -70.859 Base-Backbone interact. energy: 1.492 local terms energy: -95.439817 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -451.677467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.677467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.938430 (E_RNA) where: Base-Base interactions energy: -302.718 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.003 local terms energy: -149.217209 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -432.840972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.840972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.026595 (E_RNA) where: Base-Base interactions energy: -291.173 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.067 local terms energy: -141.786563 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -43.634 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -425.357835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.357835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.513810 (E_RNA) where: Base-Base interactions energy: -288.862 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.420 local terms energy: -136.231410 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.386 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -420.584667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.584667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.776174 (E_RNA) where: Base-Base interactions energy: -288.391 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.387 local terms energy: -131.997492 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -36.374 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -376.202408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.202408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.394620 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.261 local terms energy: -122.768504 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -33.863 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -361.756610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.756610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.128711 (E_RNA) where: Base-Base interactions energy: -243.490 where: short stacking energy: -93.346 Base-Backbone interact. energy: 1.376 local terms energy: -120.014533 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -291.699522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.699522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.757396 (E_RNA) where: Base-Base interactions energy: -169.531 where: short stacking energy: -85.620 Base-Backbone interact. energy: -1.412 local terms energy: -120.814099 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -26.685 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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -269.032111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.032111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.165732 (E_RNA) where: Base-Base interactions energy: -151.119 where: short stacking energy: -72.593 Base-Backbone interact. energy: 0.254 local terms energy: -118.300853 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -232.515222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.515222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.262183 (E_RNA) where: Base-Base interactions energy: -145.130 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.415 local terms energy: -87.717147 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -240.294911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.294911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.733786 (E_RNA) where: Base-Base interactions energy: -146.467 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.209 local terms energy: -94.058359 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -441.572479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.572479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.889465 (E_RNA) where: Base-Base interactions energy: -293.497 where: short stacking energy: -127.839 Base-Backbone interact. energy: 0.573 local terms energy: -148.965098 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -434.889819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.889819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.265071 (E_RNA) where: Base-Base interactions energy: -296.276 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.353 local terms energy: -138.636037 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -432.337007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.337007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.405163 (E_RNA) where: Base-Base interactions energy: -286.822 where: short stacking energy: -136.953 Base-Backbone interact. energy: 0.689 local terms energy: -146.271810 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -418.300369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.300369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.331844 (E_RNA) where: Base-Base interactions energy: -278.599 where: short stacking energy: -122.911 Base-Backbone interact. energy: -1.443 local terms energy: -138.290549 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -42.417 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -372.501171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.501171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.730472 (E_RNA) where: Base-Base interactions energy: -244.690 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.157 local terms energy: -127.882916 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -293.823444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.823444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.020243 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -78.272 Base-Backbone interact. energy: -0.845 local terms energy: -107.440496 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -19.768 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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -314.779629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.779629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.220087 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.383 local terms energy: -111.175693 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -277.221274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.221274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.256923 (E_RNA) where: Base-Base interactions energy: -163.263 where: short stacking energy: -67.791 Base-Backbone interact. energy: -0.326 local terms energy: -113.668132 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -17.799 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -250.139932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.139932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.453936 (E_RNA) where: Base-Base interactions energy: -154.738 where: short stacking energy: -77.726 Base-Backbone interact. energy: 5.355 local terms energy: -101.070322 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -263.658253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.658253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.950412 (E_RNA) where: Base-Base interactions energy: -163.896 where: short stacking energy: -70.352 Base-Backbone interact. energy: -0.115 local terms energy: -99.939260 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -17.463 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -445.560977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.560977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.733702 (E_RNA) where: Base-Base interactions energy: -305.378 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.243 local terms energy: -140.112455 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.400 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -432.073378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.073378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.073378 (E_RNA) where: Base-Base interactions energy: -290.433 where: short stacking energy: -128.548 Base-Backbone interact. energy: -0.019 local terms energy: -141.621452 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -41.093 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: 214 Temperature: 1.000000 Total energy: -437.419621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.419621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.550771 (E_RNA) where: Base-Base interactions energy: -301.077 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.699 local terms energy: -135.774612 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -417.131394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.131394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.370306 (E_RNA) where: Base-Base interactions energy: -289.301 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.405 local terms energy: -127.664521 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -380.467379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.467379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.663477 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -93.215 Base-Backbone interact. energy: -0.619 local terms energy: -123.207411 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -308.026752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.026752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.126335 (E_RNA) where: Base-Base interactions energy: -192.139 where: short stacking energy: -87.967 Base-Backbone interact. energy: -0.790 local terms energy: -115.197610 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -343.731954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.731954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.783157 (E_RNA) where: Base-Base interactions energy: -219.768 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.097 local terms energy: -123.918302 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -29.895 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: 214 Temperature: 1.250000 Total energy: -270.167687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.167687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.197882 (E_RNA) where: Base-Base interactions energy: -159.262 where: short stacking energy: -78.818 Base-Backbone interact. energy: 1.647 local terms energy: -113.583048 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -248.389377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.389377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.919164 (E_RNA) where: Base-Base interactions energy: -140.639 where: short stacking energy: -64.087 Base-Backbone interact. energy: -0.138 local terms energy: -108.142549 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -18.508 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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -250.917579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.917579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.096731 (E_RNA) where: Base-Base interactions energy: -152.606 where: short stacking energy: -73.943 Base-Backbone interact. energy: -0.805 local terms energy: -97.686231 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -13.349 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: 215 Temperature: 0.900000 Total energy: -440.453657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.453657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.664448 (E_RNA) where: Base-Base interactions energy: -291.891 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.004 local terms energy: -148.769825 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -441.311209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.311209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.614181 (E_RNA) where: Base-Base interactions energy: -291.442 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.274 local terms energy: -149.898714 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -42.611 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -435.482357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.482357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.507392 (E_RNA) where: Base-Base interactions energy: -288.693 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.019 local terms energy: -146.796202 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -400.209489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.209489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.342486 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.162 local terms energy: -138.892883 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -40.352 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -384.710227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.710227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.824496 (E_RNA) where: Base-Base interactions energy: -265.176 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.342 local terms energy: -119.306578 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -32.008 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -329.389149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.389149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.714651 (E_RNA) where: Base-Base interactions energy: -204.804 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.093 local terms energy: -124.817432 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -26.500 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -275.261145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.261145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.463140 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -81.244 Base-Backbone interact. energy: -1.002 local terms energy: -104.965473 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -263.329544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.329544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.416218 (E_RNA) where: Base-Base interactions energy: -154.040 where: short stacking energy: -72.658 Base-Backbone interact. energy: -0.224 local terms energy: -109.151520 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -253.306392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.306392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.491564 (E_RNA) where: Base-Base interactions energy: -152.068 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.342 local terms energy: -101.080697 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -249.229920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.229920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.821321 (E_RNA) where: Base-Base interactions energy: -158.550 where: short stacking energy: -70.783 Base-Backbone interact. energy: -0.665 local terms energy: -90.606624 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -19.568 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -457.039738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.039738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.292118 (E_RNA) where: Base-Base interactions energy: -307.757 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.013 local terms energy: -149.522276 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -44.453 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -430.644410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.644410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.136967 (E_RNA) where: Base-Base interactions energy: -287.199 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.008 local terms energy: -143.929725 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -439.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.390500 (E_RNA) where: Base-Base interactions energy: -294.982 where: short stacking energy: -125.890 Base-Backbone interact. energy: -0.207 local terms energy: -144.201059 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -420.656365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.656365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.023150 (E_RNA) where: Base-Base interactions energy: -290.084 where: short stacking energy: -128.673 Base-Backbone interact. energy: -0.607 local terms energy: -130.332379 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -41.741 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -389.917781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.917781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.065200 (E_RNA) where: Base-Base interactions energy: -263.926 where: short stacking energy: -116.504 Base-Backbone interact. energy: -0.601 local terms energy: -125.538637 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -311.724147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.724147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.054011 (E_RNA) where: Base-Base interactions energy: -198.575 where: short stacking energy: -76.695 Base-Backbone interact. energy: -0.490 local terms energy: -112.988766 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -19.490 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -271.316719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.316719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.491359 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -74.948 Base-Backbone interact. energy: -0.115 local terms energy: -115.924111 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -285.268277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.268277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.405319 (E_RNA) where: Base-Base interactions energy: -170.405 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.172 local terms energy: -114.828974 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -267.046726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.046726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.211064 (E_RNA) where: Base-Base interactions energy: -159.710 where: short stacking energy: -70.003 Base-Backbone interact. energy: 0.600 local terms energy: -108.100297 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -253.826140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.826140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.880946 (E_RNA) where: Base-Base interactions energy: -167.059 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.132 local terms energy: -86.690472 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -446.164225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.164225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.399956 (E_RNA) where: Base-Base interactions energy: -294.766 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.219 local terms energy: -151.414505 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -434.964335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.964335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.119248 (E_RNA) where: Base-Base interactions energy: -299.535 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.074 local terms energy: -135.509732 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -429.256883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.256883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.734091 (E_RNA) where: Base-Base interactions energy: -291.668 where: short stacking energy: -127.648 Base-Backbone interact. energy: 0.064 local terms energy: -138.129643 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -409.582307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.582307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.785113 (E_RNA) where: Base-Base interactions energy: -262.381 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.049 local terms energy: -147.354678 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -411.983187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.983187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.468375 (E_RNA) where: Base-Base interactions energy: -284.277 where: short stacking energy: -122.653 Base-Backbone interact. energy: -0.024 local terms energy: -128.166672 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -302.108973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.108973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.719364 (E_RNA) where: Base-Base interactions energy: -191.515 where: short stacking energy: -92.029 Base-Backbone interact. energy: 0.562 local terms energy: -111.766280 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -297.488697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.488697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.704841 (E_RNA) where: Base-Base interactions energy: -191.852 where: short stacking energy: -95.174 Base-Backbone interact. energy: -0.398 local terms energy: -105.454704 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -24.356 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: 217 Temperature: 1.250000 Total energy: -263.066921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.066921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.334312 (E_RNA) where: Base-Base interactions energy: -158.761 where: short stacking energy: -73.802 Base-Backbone interact. energy: -0.184 local terms energy: -104.389457 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -22.613 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: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -257.879281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.879281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.989523 (E_RNA) where: Base-Base interactions energy: -154.345 where: short stacking energy: -80.260 Base-Backbone interact. energy: -0.178 local terms energy: -103.466943 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -23.560 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -249.777792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.777792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.566405 (E_RNA) where: Base-Base interactions energy: -141.527 where: short stacking energy: -61.540 Base-Backbone interact. energy: -0.028 local terms energy: -109.011519 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -445.868712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.868712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.945435 (E_RNA) where: Base-Base interactions energy: -302.426 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.117 local terms energy: -143.402222 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -42.979 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -433.347756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.347756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.393038 (E_RNA) where: Base-Base interactions energy: -290.013 where: short stacking energy: -128.551 Base-Backbone interact. energy: -0.576 local terms energy: -142.804519 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -430.636708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.636708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.356485 (E_RNA) where: Base-Base interactions energy: -293.621 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.003 local terms energy: -137.732570 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -43.056 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -380.416194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.416194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.639311 (E_RNA) where: Base-Base interactions energy: -250.171 where: short stacking energy: -105.695 Base-Backbone interact. energy: -0.337 local terms energy: -130.131231 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -407.357744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.357744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.838906 (E_RNA) where: Base-Base interactions energy: -275.583 where: short stacking energy: -130.457 Base-Backbone interact. energy: -0.269 local terms energy: -131.987389 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -43.222 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -281.360941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.360941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.428702 (E_RNA) where: Base-Base interactions energy: -176.011 where: short stacking energy: -88.420 Base-Backbone interact. energy: -0.306 local terms energy: -105.111211 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -288.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.894886 (E_RNA) where: Base-Base interactions energy: -170.462 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.436 local terms energy: -117.996495 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -24.656 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -273.725690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.725690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.132059 (E_RNA) where: Base-Base interactions energy: -171.795 where: short stacking energy: -86.694 Base-Backbone interact. energy: 2.682 local terms energy: -105.019195 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -279.380419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.380419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.751321 (E_RNA) where: Base-Base interactions energy: -178.240 where: short stacking energy: -72.864 Base-Backbone interact. energy: -0.873 local terms energy: -100.638694 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -264.139788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.139788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.467477 (E_RNA) where: Base-Base interactions energy: -157.141 where: short stacking energy: -68.816 Base-Backbone interact. energy: -0.668 local terms energy: -106.658850 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -16.335 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -442.325723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.325723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.400001 (E_RNA) where: Base-Base interactions energy: -295.240 where: short stacking energy: -136.871 Base-Backbone interact. energy: 0.373 local terms energy: -147.532841 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.295 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: 219 Temperature: 0.950000 Total energy: -438.033046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.033046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.427890 (E_RNA) where: Base-Base interactions energy: -289.718 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.007 local terms energy: -148.703535 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -435.601563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.601563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.816291 (E_RNA) where: Base-Base interactions energy: -296.267 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.552 local terms energy: -138.997911 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -426.606221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.606221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.768955 (E_RNA) where: Base-Base interactions energy: -290.381 where: short stacking energy: -121.205 Base-Backbone interact. energy: 0.866 local terms energy: -137.253930 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -381.914737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.599717 (E_RNA) where: Base-Base interactions energy: -240.751 where: short stacking energy: -108.584 Base-Backbone interact. energy: 0.264 local terms energy: -142.112678 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -292.067430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.067430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.207550 (E_RNA) where: Base-Base interactions energy: -173.372 where: short stacking energy: -79.235 Base-Backbone interact. energy: 0.373 local terms energy: -119.208212 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -23.951 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -288.935210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.935210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.312973 (E_RNA) where: Base-Base interactions energy: -168.536 where: short stacking energy: -91.659 Base-Backbone interact. energy: -0.067 local terms energy: -120.709357 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -285.326488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.326488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.515206 (E_RNA) where: Base-Base interactions energy: -181.512 where: short stacking energy: -79.700 Base-Backbone interact. energy: -0.506 local terms energy: -103.497694 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -269.941604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.941604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.091211 (E_RNA) where: Base-Base interactions energy: -165.238 where: short stacking energy: -90.048 Base-Backbone interact. energy: 1.471 local terms energy: -106.324369 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -247.789111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.789111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.505686 (E_RNA) where: Base-Base interactions energy: -155.082 where: short stacking energy: -73.551 Base-Backbone interact. energy: -1.340 local terms energy: -92.083227 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -453.945581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.945581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.405179 (E_RNA) where: Base-Base interactions energy: -306.667 where: short stacking energy: -138.590 Base-Backbone interact. energy: -1.025 local terms energy: -146.712804 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -45.006 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: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -425.774130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.774130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.778237 (E_RNA) where: Base-Base interactions energy: -288.402 where: short stacking energy: -129.543 Base-Backbone interact. energy: -0.056 local terms energy: -137.320304 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -43.327 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -424.465130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.465130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.585371 (E_RNA) where: Base-Base interactions energy: -281.157 where: short stacking energy: -126.128 Base-Backbone interact. energy: -1.152 local terms energy: -142.276662 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -432.762407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.762407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.882253 (E_RNA) where: Base-Base interactions energy: -296.445 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.677 local terms energy: -135.760319 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -42.054 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -368.887058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.887058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.064557 (E_RNA) where: Base-Base interactions energy: -248.262 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.245 local terms energy: -120.557566 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -33.386 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: 220 Temperature: 1.150000 Total energy: -283.299443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.299443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.495363 (E_RNA) where: Base-Base interactions energy: -176.319 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.198 local terms energy: -106.978530 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -25.916 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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -296.193126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.193126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.482305 (E_RNA) where: Base-Base interactions energy: -189.990 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.395 local terms energy: -106.096395 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -283.339813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.339813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.703704 (E_RNA) where: Base-Base interactions energy: -177.678 where: short stacking energy: -84.852 Base-Backbone interact. energy: 0.872 local terms energy: -106.898239 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -274.877036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.877036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.110126 (E_RNA) where: Base-Base interactions energy: -159.412 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.052 local terms energy: -115.646286 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -221.931388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.931388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.254141 (E_RNA) where: Base-Base interactions energy: -119.758 where: short stacking energy: -44.001 Base-Backbone interact. energy: -0.335 local terms energy: -102.161217 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -13.810 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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -438.891250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.308107 (E_RNA) where: Base-Base interactions energy: -287.768 where: short stacking energy: -128.219 Base-Backbone interact. energy: -0.028 local terms energy: -151.512255 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -440.241954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.241954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.264277 (E_RNA) where: Base-Base interactions energy: -302.913 where: short stacking energy: -140.240 Base-Backbone interact. energy: 1.212 local terms energy: -138.562722 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -431.810515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.810515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.838018 (E_RNA) where: Base-Base interactions energy: -291.027 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.019 local terms energy: -140.791396 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -40.364 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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -430.542228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.542228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.933099 (E_RNA) where: Base-Base interactions energy: -299.490 where: short stacking energy: -136.154 Base-Backbone interact. energy: 0.227 local terms energy: -131.669590 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -361.968699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.968699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.063229 (E_RNA) where: Base-Base interactions energy: -235.739 where: short stacking energy: -101.622 Base-Backbone interact. energy: 0.372 local terms energy: -126.696262 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -304.548967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.548967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.621734 (E_RNA) where: Base-Base interactions energy: -182.387 where: short stacking energy: -91.351 Base-Backbone interact. energy: -0.085 local terms energy: -122.150077 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -290.885336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.885336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.868902 (E_RNA) where: Base-Base interactions energy: -181.056 where: short stacking energy: -88.060 Base-Backbone interact. energy: -0.240 local terms energy: -110.572507 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.984 (S_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: 221 Temperature: 1.250000 Total energy: -271.245894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.245894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.636056 (E_RNA) where: Base-Base interactions energy: -166.000 where: short stacking energy: -84.971 Base-Backbone interact. energy: 1.088 local terms energy: -106.724772 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -260.233548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.233548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.763873 (E_RNA) where: Base-Base interactions energy: -163.074 where: short stacking energy: -71.590 Base-Backbone interact. energy: -0.114 local terms energy: -97.575819 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -17.054 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -196.602097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.602097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.468205 (E_RNA) where: Base-Base interactions energy: -109.120 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.600 local terms energy: -95.747669 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -443.976716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.976716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.201897 (E_RNA) where: Base-Base interactions energy: -300.935 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.039 local terms energy: -143.227443 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -44.271 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -442.343347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.343347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.440451 (E_RNA) where: Base-Base interactions energy: -301.677 where: short stacking energy: -133.657 Base-Backbone interact. energy: -0.240 local terms energy: -140.524321 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -433.376298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.376298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.573489 (E_RNA) where: Base-Base interactions energy: -297.925 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.703 local terms energy: -134.945622 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -421.029219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.029219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.190864 (E_RNA) where: Base-Base interactions energy: -284.745 where: short stacking energy: -122.600 Base-Backbone interact. energy: -0.213 local terms energy: -136.232336 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -38.650 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -360.179984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.179984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.591772 (E_RNA) where: Base-Base interactions energy: -229.345 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.287 local terms energy: -130.959912 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -29.050 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -290.962948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.962948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.372240 (E_RNA) where: Base-Base interactions energy: -186.506 where: short stacking energy: -99.950 Base-Backbone interact. energy: 0.994 local terms energy: -105.860980 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -23.763 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -277.727010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.727010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.942440 (E_RNA) where: Base-Base interactions energy: -172.226 where: short stacking energy: -78.203 Base-Backbone interact. energy: -0.221 local terms energy: -105.495279 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -268.154160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.154160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.560914 (E_RNA) where: Base-Base interactions energy: -173.355 where: short stacking energy: -81.573 Base-Backbone interact. energy: -0.281 local terms energy: -94.925682 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -23.151 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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -264.443784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.443784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.587506 (E_RNA) where: Base-Base interactions energy: -165.974 where: short stacking energy: -74.006 Base-Backbone interact. energy: 1.058 local terms energy: -99.671511 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -203.764733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.764733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.244755 (E_RNA) where: Base-Base interactions energy: -118.507 where: short stacking energy: -44.900 Base-Backbone interact. energy: -1.204 local terms energy: -84.533855 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -440.558865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.558865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.565633 (E_RNA) where: Base-Base interactions energy: -297.901 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.015 local terms energy: -142.650128 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -43.294 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -447.564727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.564727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.567944 (E_RNA) where: Base-Base interactions energy: -299.604 where: short stacking energy: -128.859 Base-Backbone interact. energy: 0.089 local terms energy: -148.053093 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -430.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.703062 (E_RNA) where: Base-Base interactions energy: -298.149 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.432 local terms energy: -132.121928 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -42.363 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: 223 Temperature: 1.050000 Total energy: -422.416160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.416160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.505246 (E_RNA) where: Base-Base interactions energy: -280.687 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.006 local terms energy: -141.812094 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -42.425 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -392.028589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.028589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.061338 (E_RNA) where: Base-Base interactions energy: -268.419 where: short stacking energy: -101.038 Base-Backbone interact. energy: -2.245 local terms energy: -121.397269 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -289.291969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.291969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.512123 (E_RNA) where: Base-Base interactions energy: -182.590 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.465 local terms energy: -106.457405 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -22.809 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -284.346902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.346902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.602766 (E_RNA) where: Base-Base interactions energy: -178.270 where: short stacking energy: -85.953 Base-Backbone interact. energy: 1.535 local terms energy: -107.867620 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -276.373512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.373512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.058748 (E_RNA) where: Base-Base interactions energy: -181.005 where: short stacking energy: -77.972 Base-Backbone interact. energy: -0.999 local terms energy: -95.054383 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -268.099521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.099521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.628220 (E_RNA) where: Base-Base interactions energy: -173.590 where: short stacking energy: -80.672 Base-Backbone interact. energy: 4.112 local terms energy: -99.149865 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -20.948 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -216.019320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.019320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.999893 (E_RNA) where: Base-Base interactions energy: -131.374 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.199 local terms energy: -89.427219 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -450.085570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.085570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.143410 (E_RNA) where: Base-Base interactions energy: -308.242 where: short stacking energy: -134.650 Base-Backbone interact. energy: 0.784 local terms energy: -142.686102 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -441.263248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.263248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.267441 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.619 local terms energy: -146.284052 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -42.781 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -419.543697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.543697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.322252 (E_RNA) where: Base-Base interactions energy: -285.967 where: short stacking energy: -135.376 Base-Backbone interact. energy: -1.237 local terms energy: -133.117913 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -41.957 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -425.554299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.554299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.781689 (E_RNA) where: Base-Base interactions energy: -285.265 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.127 local terms energy: -140.389321 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.557 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -348.846653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.846653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.133238 (E_RNA) where: Base-Base interactions energy: -224.595 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.457 local terms energy: -124.081432 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -31.013 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -368.353749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.496431 (E_RNA) where: Base-Base interactions energy: -255.705 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.355 local terms energy: -112.435980 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -290.330680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.330680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.567070 (E_RNA) where: Base-Base interactions energy: -188.729 where: short stacking energy: -83.347 Base-Backbone interact. energy: 1.470 local terms energy: -103.307744 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -19.017 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -271.018041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.018041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.241461 (E_RNA) where: Base-Base interactions energy: -165.120 where: short stacking energy: -85.417 Base-Backbone interact. energy: -0.123 local terms energy: -105.998494 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -19.025 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: 224 Temperature: 1.300000 Total energy: -267.804445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.804445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.127285 (E_RNA) where: Base-Base interactions energy: -164.967 where: short stacking energy: -79.986 Base-Backbone interact. energy: -0.366 local terms energy: -102.794521 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -230.193348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.193348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.654288 (E_RNA) where: Base-Base interactions energy: -143.732 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.238 local terms energy: -86.684071 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -14.807 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -447.965854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.965854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.127620 (E_RNA) where: Base-Base interactions energy: -298.067 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.081 local terms energy: -149.979528 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -39.817 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -443.060812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.060812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.411805 (E_RNA) where: Base-Base interactions energy: -298.871 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.008 local terms energy: -144.533301 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -44.247 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -433.919609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.919609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.080238 (E_RNA) where: Base-Base interactions energy: -294.175 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.006 local terms energy: -139.899615 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -419.567175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.567175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.678622 (E_RNA) where: Base-Base interactions energy: -278.742 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.186 local terms energy: -140.750223 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -42.374 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -346.589170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.589170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.660580 (E_RNA) where: Base-Base interactions energy: -228.736 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.280 local terms energy: -117.644446 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -363.740659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.740659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.021689 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -96.783 Base-Backbone interact. energy: -1.295 local terms energy: -120.828066 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -292.252389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.351823 (E_RNA) where: Base-Base interactions energy: -183.331 where: short stacking energy: -92.497 Base-Backbone interact. energy: -1.313 local terms energy: -107.708054 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -286.002197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.002197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.654507 (E_RNA) where: Base-Base interactions energy: -173.546 where: short stacking energy: -89.616 Base-Backbone interact. energy: 0.438 local terms energy: -113.546446 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -22.160 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -281.124961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.124961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.253677 (E_RNA) where: Base-Base interactions energy: -169.530 where: short stacking energy: -83.768 Base-Backbone interact. energy: 0.267 local terms energy: -111.990594 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -21.054 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: 225 Temperature: 1.350000 Total energy: -252.553336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.553336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.744757 (E_RNA) where: Base-Base interactions energy: -151.111 where: short stacking energy: -64.793 Base-Backbone interact. energy: -0.952 local terms energy: -100.681188 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -453.485188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.485188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.628240 (E_RNA) where: Base-Base interactions energy: -299.852 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.027 local terms energy: -153.748887 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -42.571 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -448.612407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.612407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.657685 (E_RNA) where: Base-Base interactions energy: -298.786 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.685 local terms energy: -149.186755 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.753 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -413.596493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.596493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.751019 (E_RNA) where: Base-Base interactions energy: -279.008 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.045 local terms energy: -134.698287 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -426.101563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.101563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.392705 (E_RNA) where: Base-Base interactions energy: -283.164 where: short stacking energy: -126.322 Base-Backbone interact. energy: -0.494 local terms energy: -142.734817 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -42.555 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -382.920082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.920082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.252487 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -100.245 Base-Backbone interact. energy: -1.725 local terms energy: -120.553417 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -23.939 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -330.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.719760 (E_RNA) where: Base-Base interactions energy: -203.138 where: short stacking energy: -98.170 Base-Backbone interact. energy: -0.666 local terms energy: -126.915343 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -283.700821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.700821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.938505 (E_RNA) where: Base-Base interactions energy: -175.232 where: short stacking energy: -82.572 Base-Backbone interact. energy: -2.212 local terms energy: -106.495359 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -267.120916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.120916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.374428 (E_RNA) where: Base-Base interactions energy: -166.361 where: short stacking energy: -82.939 Base-Backbone interact. energy: 0.421 local terms energy: -101.434068 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -249.400618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.400618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.513183 (E_RNA) where: Base-Base interactions energy: -163.092 where: short stacking energy: -75.033 Base-Backbone interact. energy: 0.206 local terms energy: -86.627711 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -278.647905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.647905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.752816 (E_RNA) where: Base-Base interactions energy: -172.145 where: short stacking energy: -81.533 Base-Backbone interact. energy: 0.810 local terms energy: -107.418130 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -21.750 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -442.681474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.681474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919443 (E_RNA) where: Base-Base interactions energy: -300.808 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.092 local terms energy: -142.019987 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -41.879 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -441.851290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.851290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.007378 (E_RNA) where: Base-Base interactions energy: -298.685 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.015 local terms energy: -143.307410 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -412.653047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.653047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.826265 (E_RNA) where: Base-Base interactions energy: -274.443 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.015 local terms energy: -138.368412 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -36.546 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -420.278311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.278311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.610605 (E_RNA) where: Base-Base interactions energy: -274.865 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.258 local terms energy: -145.488477 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -41.707 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -362.177673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.177673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.270988 (E_RNA) where: Base-Base interactions energy: -230.591 where: short stacking energy: -98.531 Base-Backbone interact. energy: -1.133 local terms energy: -130.547257 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -33.280 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: 227 Temperature: 1.150000 Total energy: -304.271933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.271933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.358419 (E_RNA) where: Base-Base interactions energy: -201.419 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.719 local terms energy: -102.220046 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -24.285 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -301.961649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.961649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.237371 (E_RNA) where: Base-Base interactions energy: -186.837 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.814 local terms energy: -114.586772 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -272.872053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.872053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.348431 (E_RNA) where: Base-Base interactions energy: -154.795 where: short stacking energy: -74.085 Base-Backbone interact. energy: 0.822 local terms energy: -119.374947 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -22.296 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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -258.724053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.724053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.864399 (E_RNA) where: Base-Base interactions energy: -166.163 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.240 local terms energy: -92.460908 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -19.827 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: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -267.800986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.800986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.368174 (E_RNA) where: Base-Base interactions energy: -156.061 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.088 local terms energy: -112.218452 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -445.967717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.967717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.994845 (E_RNA) where: Base-Base interactions energy: -297.029 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.017 local terms energy: -148.949056 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -40.654 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: 228 Temperature: 0.950000 Total energy: -431.740585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.740585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.830310 (E_RNA) where: Base-Base interactions energy: -291.977 where: short stacking energy: -133.782 Base-Backbone interact. energy: -0.143 local terms energy: -139.710992 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -44.269 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -410.831852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.831852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.732736 (E_RNA) where: Base-Base interactions energy: -258.576 where: short stacking energy: -126.037 Base-Backbone interact. energy: -0.132 local terms energy: -153.024036 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -39.544 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: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -403.824535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.304194 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.115 local terms energy: -139.771966 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -36.969 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -362.090858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.090858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.215578 (E_RNA) where: Base-Base interactions energy: -237.611 where: short stacking energy: -105.490 Base-Backbone interact. energy: 0.490 local terms energy: -125.094696 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -29.861 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -316.743025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.743025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.790737 (E_RNA) where: Base-Base interactions energy: -210.588 where: short stacking energy: -95.446 Base-Backbone interact. energy: 0.416 local terms energy: -106.618853 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -23.923 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: 228 Temperature: 1.200000 Total energy: -289.444756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.444756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.742177 (E_RNA) where: Base-Base interactions energy: -179.069 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.406 local terms energy: -110.266518 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -277.722868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.722868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.124496 (E_RNA) where: Base-Base interactions energy: -167.440 where: short stacking energy: -74.657 Base-Backbone interact. energy: -1.166 local terms energy: -109.518098 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -261.258842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.258842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.567135 (E_RNA) where: Base-Base interactions energy: -160.894 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.195 local terms energy: -100.478596 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -18.663 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -263.198293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.198293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.355499 (E_RNA) where: Base-Base interactions energy: -161.937 where: short stacking energy: -72.223 Base-Backbone interact. energy: -0.130 local terms energy: -101.287823 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -449.520495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.520495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.757508 (E_RNA) where: Base-Base interactions energy: -303.843 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.169 local terms energy: -145.745143 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -44.434 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -432.659579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.659579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.665093 (E_RNA) where: Base-Base interactions energy: -287.702 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.328 local terms energy: -144.635158 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -431.904041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.904041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.225297 (E_RNA) where: Base-Base interactions energy: -291.942 where: short stacking energy: -140.544 Base-Backbone interact. energy: -0.305 local terms energy: -139.977699 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -40.270 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -386.620996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.620996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.700315 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -105.285 Base-Backbone interact. energy: 0.044 local terms energy: -122.158305 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -388.412015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.412015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.434103 (E_RNA) where: Base-Base interactions energy: -259.694 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.526 local terms energy: -128.214171 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -295.197003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.197003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.339026 (E_RNA) where: Base-Base interactions energy: -178.758 where: short stacking energy: -91.403 Base-Backbone interact. energy: -0.048 local terms energy: -116.533323 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -285.037187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.037187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.293660 (E_RNA) where: Base-Base interactions energy: -169.278 where: short stacking energy: -76.927 Base-Backbone interact. energy: -0.146 local terms energy: -115.869909 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -20.879 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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -276.704970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.704970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.810759 (E_RNA) where: Base-Base interactions energy: -163.372 where: short stacking energy: -67.614 Base-Backbone interact. energy: -0.283 local terms energy: -113.154980 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -13.383 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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -266.489412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.489412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.801191 (E_RNA) where: Base-Base interactions energy: -162.109 where: short stacking energy: -81.047 Base-Backbone interact. energy: -0.161 local terms energy: -104.531099 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -26.990 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -236.906886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.906886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.715273 (E_RNA) where: Base-Base interactions energy: -141.715 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.120 local terms energy: -95.880929 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -21.095 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -450.789887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.789887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.907881 (E_RNA) where: Base-Base interactions energy: -300.685 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.045 local terms energy: -150.178328 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -45.604 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -427.550745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.550745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.613647 (E_RNA) where: Base-Base interactions energy: -274.112 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.197 local terms energy: -153.304452 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -432.979521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.979521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.194948 (E_RNA) where: Base-Base interactions energy: -297.605 where: short stacking energy: -119.776 Base-Backbone interact. energy: -0.094 local terms energy: -135.496478 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -380.050074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.113635 (E_RNA) where: Base-Base interactions energy: -254.481 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.317 local terms energy: -125.315743 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -397.664329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.664329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.761403 (E_RNA) where: Base-Base interactions energy: -264.803 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.040 local terms energy: -132.918744 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -303.730924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.730924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.178002 (E_RNA) where: Base-Base interactions energy: -184.612 where: short stacking energy: -98.847 Base-Backbone interact. energy: -0.479 local terms energy: -119.086984 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -295.613454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.613454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.699874 (E_RNA) where: Base-Base interactions energy: -182.395 where: short stacking energy: -86.247 Base-Backbone interact. energy: -0.422 local terms energy: -112.883749 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -23.879 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -272.132907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.132907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.326374 (E_RNA) where: Base-Base interactions energy: -156.519 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.406 local terms energy: -115.401062 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -14.137 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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -262.588545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.588545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.598332 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.523 local terms energy: -97.878251 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -15.141 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -237.298054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.959972 (E_RNA) where: Base-Base interactions energy: -139.466 where: short stacking energy: -48.736 Base-Backbone interact. energy: 5.791 local terms energy: -104.284798 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -450.545379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.545379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.567191 (E_RNA) where: Base-Base interactions energy: -301.518 where: short stacking energy: -136.312 Base-Backbone interact. energy: -0.217 local terms energy: -148.832332 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -435.598204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.598204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.610553 (E_RNA) where: Base-Base interactions energy: -287.034 where: short stacking energy: -126.218 Base-Backbone interact. energy: -0.054 local terms energy: -148.522816 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -428.997381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.275154 (E_RNA) where: Base-Base interactions energy: -285.617 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.409 local terms energy: -143.248850 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -43.744 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -417.683526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.697469 (E_RNA) where: Base-Base interactions energy: -283.785 where: short stacking energy: -131.102 Base-Backbone interact. energy: -0.213 local terms energy: -133.699727 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -39.006 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: 231 Temperature: 1.100000 Total energy: -376.938048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.938048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.318101 (E_RNA) where: Base-Base interactions energy: -252.694 where: short stacking energy: -102.343 Base-Backbone interact. energy: -1.160 local terms energy: -123.464430 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -285.054281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.054281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.082196 (E_RNA) where: Base-Base interactions energy: -171.090 where: short stacking energy: -86.630 Base-Backbone interact. energy: -0.249 local terms energy: -113.743248 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -21.710 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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -294.672190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.672190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.880733 (E_RNA) where: Base-Base interactions energy: -173.051 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.566 local terms energy: -121.263318 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -270.866057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.866057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.178689 (E_RNA) where: Base-Base interactions energy: -172.145 where: short stacking energy: -65.727 Base-Backbone interact. energy: 0.341 local terms energy: -99.374746 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -259.760656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.760656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.146105 (E_RNA) where: Base-Base interactions energy: -161.925 where: short stacking energy: -72.192 Base-Backbone interact. energy: -0.709 local terms energy: -97.512266 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -19.315 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -253.898669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.898669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.523178 (E_RNA) where: Base-Base interactions energy: -156.834 where: short stacking energy: -77.049 Base-Backbone interact. energy: -0.343 local terms energy: -97.346887 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -436.535537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.535537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.740400 (E_RNA) where: Base-Base interactions energy: -293.494 where: short stacking energy: -130.056 Base-Backbone interact. energy: 0.882 local terms energy: -144.128124 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -40.016 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: 232 Temperature: 0.950000 Total energy: -422.072835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.072835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.114124 (E_RNA) where: Base-Base interactions energy: -288.916 where: short stacking energy: -131.899 Base-Backbone interact. energy: -0.013 local terms energy: -133.185036 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -39.678 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -427.149159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.149159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.335338 (E_RNA) where: Base-Base interactions energy: -281.710 where: short stacking energy: -123.459 Base-Backbone interact. energy: -0.254 local terms energy: -145.371159 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -425.741474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.741474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.928204 (E_RNA) where: Base-Base interactions energy: -295.192 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.516 local terms energy: -130.219770 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -33.640 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -374.441573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.441573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541435 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.252 local terms energy: -124.924135 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -27.162 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: 232 Temperature: 1.150000 Total energy: -282.584141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.584141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.820018 (E_RNA) where: Base-Base interactions energy: -176.949 where: short stacking energy: -73.708 Base-Backbone interact. energy: -0.277 local terms energy: -105.593128 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -286.552142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.552142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.359448 (E_RNA) where: Base-Base interactions energy: -171.806 where: short stacking energy: -86.965 Base-Backbone interact. energy: -0.541 local terms energy: -115.012136 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -278.697035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.697035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.976582 (E_RNA) where: Base-Base interactions energy: -162.169 where: short stacking energy: -77.201 Base-Backbone interact. energy: 0.310 local terms energy: -117.117631 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -21.182 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -267.479676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.479676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.953687 (E_RNA) where: Base-Base interactions energy: -169.798 where: short stacking energy: -86.090 Base-Backbone interact. energy: 0.062 local terms energy: -98.217499 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -17.202 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -272.103950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.103950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.315159 (E_RNA) where: Base-Base interactions energy: -164.485 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.036 local terms energy: -107.794467 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -19.727 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -449.789679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.789679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.869474 (E_RNA) where: Base-Base interactions energy: -306.033 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.035 local terms energy: -143.801467 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -436.005893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.005893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.006485 (E_RNA) where: Base-Base interactions energy: -290.287 where: short stacking energy: -134.951 Base-Backbone interact. energy: 0.629 local terms energy: -146.348998 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -417.367881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.367881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.416547 (E_RNA) where: Base-Base interactions energy: -283.233 where: short stacking energy: -123.832 Base-Backbone interact. energy: -0.295 local terms energy: -133.888370 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -42.498 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: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -391.933054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.933054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.990587 (E_RNA) where: Base-Base interactions energy: -270.527 where: short stacking energy: -113.114 Base-Backbone interact. energy: 0.725 local terms energy: -122.187900 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -29.696 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -414.636745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.636745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.907094 (E_RNA) where: Base-Base interactions energy: -284.943 where: short stacking energy: -111.088 Base-Backbone interact. energy: 0.649 local terms energy: -130.612931 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -292.224471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.224471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.298015 (E_RNA) where: Base-Base interactions energy: -166.696 where: short stacking energy: -79.633 Base-Backbone interact. energy: 0.212 local terms energy: -125.813855 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -277.855183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.855183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.981697 (E_RNA) where: Base-Base interactions energy: -172.439 where: short stacking energy: -73.210 Base-Backbone interact. energy: 0.330 local terms energy: -105.872403 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -16.331 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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -280.823841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.823841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.965670 (E_RNA) where: Base-Base interactions energy: -162.642 where: short stacking energy: -77.209 Base-Backbone interact. energy: -0.838 local terms energy: -117.486219 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -267.321618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.321618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.585842 (E_RNA) where: Base-Base interactions energy: -172.401 where: short stacking energy: -83.220 Base-Backbone interact. energy: -1.220 local terms energy: -93.965743 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -253.007651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.007651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.053565 (E_RNA) where: Base-Base interactions energy: -147.561 where: short stacking energy: -62.559 Base-Backbone interact. energy: -1.204 local terms energy: -104.288532 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -14.122 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -448.471571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.471571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.611423 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.159 local terms energy: -149.053901 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -428.947144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.947144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.275195 (E_RNA) where: Base-Base interactions energy: -296.130 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.038 local terms energy: -133.107491 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -395.281459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.281459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.490137 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -126.767 Base-Backbone interact. energy: 1.066 local terms energy: -139.630162 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -41.316 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -381.316404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.316404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.534208 (E_RNA) where: Base-Base interactions energy: -265.636 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.428 local terms energy: -115.470327 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -24.522 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: 234 Temperature: 1.100000 Total energy: -411.793774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.793774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.977895 (E_RNA) where: Base-Base interactions energy: -271.867 where: short stacking energy: -118.665 Base-Backbone interact. energy: 0.091 local terms energy: -140.202201 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -278.108761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.108761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.157793 (E_RNA) where: Base-Base interactions energy: -173.020 where: short stacking energy: -88.859 Base-Backbone interact. energy: -0.146 local terms energy: -104.992147 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -21.522 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -282.965028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.965028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.016056 (E_RNA) where: Base-Base interactions energy: -176.922 where: short stacking energy: -94.692 Base-Backbone interact. energy: -0.222 local terms energy: -105.871878 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -21.702 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: 234 Temperature: 1.250000 Total energy: -269.184937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.184937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.295887 (E_RNA) where: Base-Base interactions energy: -165.588 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.256 local terms energy: -103.451758 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -20.272 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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -271.545905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.545905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.904460 (E_RNA) where: Base-Base interactions energy: -166.273 where: short stacking energy: -75.446 Base-Backbone interact. energy: 0.338 local terms energy: -105.970013 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -257.475564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.475564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.968450 (E_RNA) where: Base-Base interactions energy: -158.962 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.321 local terms energy: -98.685471 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -18.876 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -442.767689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.767689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.804320 (E_RNA) where: Base-Base interactions energy: -290.990 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.017 local terms energy: -151.797593 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -42.816 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: 235 Temperature: 0.950000 Total energy: -428.587852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.587852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.709696 (E_RNA) where: Base-Base interactions energy: -293.680 where: short stacking energy: -135.491 Base-Backbone interact. energy: -0.290 local terms energy: -134.739626 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -418.743764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.743764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.830190 (E_RNA) where: Base-Base interactions energy: -289.262 where: short stacking energy: -115.813 Base-Backbone interact. energy: 0.784 local terms energy: -130.352946 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -431.333187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.333187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.405155 (E_RNA) where: Base-Base interactions energy: -284.959 where: short stacking energy: -131.226 Base-Backbone interact. energy: -0.685 local terms energy: -145.760539 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -364.451654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.451654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.573229 (E_RNA) where: Base-Base interactions energy: -238.607 where: short stacking energy: -101.154 Base-Backbone interact. energy: -0.195 local terms energy: -125.771204 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -31.060 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: 235 Temperature: 1.150000 Total energy: -293.010758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.010758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.263927 (E_RNA) where: Base-Base interactions energy: -175.280 where: short stacking energy: -87.271 Base-Backbone interact. energy: -0.023 local terms energy: -117.961681 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -27.159 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -287.447519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.447519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.513792 (E_RNA) where: Base-Base interactions energy: -170.410 where: short stacking energy: -85.622 Base-Backbone interact. energy: -0.137 local terms energy: -116.966901 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -27.319 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -282.149803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.149803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.628956 (E_RNA) where: Base-Base interactions energy: -171.689 where: short stacking energy: -90.220 Base-Backbone interact. energy: 0.028 local terms energy: -110.967982 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -277.975877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.975877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.259729 (E_RNA) where: Base-Base interactions energy: -173.547 where: short stacking energy: -93.486 Base-Backbone interact. energy: 2.619 local terms energy: -107.332529 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -269.300875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.461165 (E_RNA) where: Base-Base interactions energy: -167.547 where: short stacking energy: -73.425 Base-Backbone interact. energy: 1.812 local terms energy: -103.726460 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -451.230202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.230202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.275573 (E_RNA) where: Base-Base interactions energy: -306.357 where: short stacking energy: -136.460 Base-Backbone interact. energy: 1.520 local terms energy: -146.438492 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -442.933481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.933481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.000588 (E_RNA) where: Base-Base interactions energy: -299.832 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.042 local terms energy: -143.125976 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -40.871 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: 236 Temperature: 1.000000 Total energy: -425.433912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.433912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.446486 (E_RNA) where: Base-Base interactions energy: -282.536 where: short stacking energy: -128.301 Base-Backbone interact. energy: -0.020 local terms energy: -142.890537 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -417.438483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.438483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.900225 (E_RNA) where: Base-Base interactions energy: -288.262 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.136 local terms energy: -129.501738 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -359.127515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.127515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.648571 (E_RNA) where: Base-Base interactions energy: -234.068 where: short stacking energy: -106.431 Base-Backbone interact. energy: 0.502 local terms energy: -126.083030 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -305.866950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.866950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.081142 (E_RNA) where: Base-Base interactions energy: -177.938 where: short stacking energy: -91.271 Base-Backbone interact. energy: -0.351 local terms energy: -127.792522 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -271.523884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.523884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.633685 (E_RNA) where: Base-Base interactions energy: -165.262 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.660 local terms energy: -105.711443 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -15.494 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: 236 Temperature: 1.250000 Total energy: -275.311276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.311276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.541402 (E_RNA) where: Base-Base interactions energy: -167.035 where: short stacking energy: -78.450 Base-Backbone interact. energy: -0.014 local terms energy: -108.492268 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -22.096 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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -263.973183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.973183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.080383 (E_RNA) where: Base-Base interactions energy: -160.504 where: short stacking energy: -76.306 Base-Backbone interact. energy: -1.243 local terms energy: -102.333938 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -254.374332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.374332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402417 (E_RNA) where: Base-Base interactions energy: -165.328 where: short stacking energy: -77.226 Base-Backbone interact. energy: -0.424 local terms energy: -88.650785 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -445.112936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.112936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.359994 (E_RNA) where: Base-Base interactions energy: -296.402 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.007 local terms energy: -148.950983 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -41.876 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -438.209663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.209663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.570687 (E_RNA) where: Base-Base interactions energy: -289.228 where: short stacking energy: -132.653 Base-Backbone interact. energy: -0.003 local terms energy: -149.339822 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -41.561 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: 237 Temperature: 1.000000 Total energy: -429.531547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.531547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.784752 (E_RNA) where: Base-Base interactions energy: -292.159 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.044 local terms energy: -137.582531 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -423.976844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.976844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.009723 (E_RNA) where: Base-Base interactions energy: -281.842 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.145 local terms energy: -142.022519 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -41.443 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -364.419056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.419056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.567400 (E_RNA) where: Base-Base interactions energy: -237.350 where: short stacking energy: -100.574 Base-Backbone interact. energy: -0.678 local terms energy: -126.539702 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.638 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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -296.712294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.712294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.264983 (E_RNA) where: Base-Base interactions energy: -177.490 where: short stacking energy: -92.198 Base-Backbone interact. energy: 0.174 local terms energy: -119.949044 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -24.695 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: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -282.757237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.757237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.822004 (E_RNA) where: Base-Base interactions energy: -178.356 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.048 local terms energy: -104.418206 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -284.574323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.574323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.910243 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -77.323 Base-Backbone interact. energy: 0.436 local terms energy: -103.862190 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -22.994 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -275.969953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.969953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.190706 (E_RNA) where: Base-Base interactions energy: -166.887 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.192 local terms energy: -109.111696 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -256.999702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.999702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.238004 (E_RNA) where: Base-Base interactions energy: -166.371 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.195 local terms energy: -90.671952 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -452.269564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.269564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618754 (E_RNA) where: Base-Base interactions energy: -300.207 where: short stacking energy: -139.671 Base-Backbone interact. energy: -0.300 local terms energy: -152.111404 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -446.726122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.726122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.136092 (E_RNA) where: Base-Base interactions energy: -291.113 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.941 local terms energy: -155.082331 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -441.504425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.504425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.733941 (E_RNA) where: Base-Base interactions energy: -300.245 where: short stacking energy: -133.065 Base-Backbone interact. energy: -0.755 local terms energy: -140.733829 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -407.083379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.083379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.347231 (E_RNA) where: Base-Base interactions energy: -272.478 where: short stacking energy: -119.891 Base-Backbone interact. energy: -0.134 local terms energy: -134.735695 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -365.381134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.381134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.491005 (E_RNA) where: Base-Base interactions energy: -242.522 where: short stacking energy: -104.148 Base-Backbone interact. energy: -1.042 local terms energy: -121.927925 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -26.930 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -284.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.853989 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.947 local terms energy: -109.720492 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -22.785 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -289.723875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.723875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.008697 (E_RNA) where: Base-Base interactions energy: -171.436 where: short stacking energy: -87.559 Base-Backbone interact. energy: -0.278 local terms energy: -118.294285 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -274.891940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.891940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.069039 (E_RNA) where: Base-Base interactions energy: -171.436 where: short stacking energy: -83.060 Base-Backbone interact. energy: 0.254 local terms energy: -103.887842 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -22.785 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -258.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.477005 (E_RNA) where: Base-Base interactions energy: -162.566 where: short stacking energy: -75.880 Base-Backbone interact. energy: 1.181 local terms energy: -97.092070 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -259.434201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.434201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.886768 (E_RNA) where: Base-Base interactions energy: -148.319 where: short stacking energy: -71.190 Base-Backbone interact. energy: 0.136 local terms energy: -111.704162 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -19.339 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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -442.463564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.463564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.481242 (E_RNA) where: Base-Base interactions energy: -292.220 where: short stacking energy: -134.640 Base-Backbone interact. energy: 0.783 local terms energy: -151.043936 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -441.277266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.277266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.494184 (E_RNA) where: Base-Base interactions energy: -293.599 where: short stacking energy: -133.882 Base-Backbone interact. energy: 0.358 local terms energy: -148.253167 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -443.850184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.850184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.879720 (E_RNA) where: Base-Base interactions energy: -298.740 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.002 local terms energy: -145.137622 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -44.589 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: 239 Temperature: 1.050000 Total energy: -361.403661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.403661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.473404 (E_RNA) where: Base-Base interactions energy: -245.870 where: short stacking energy: -100.555 Base-Backbone interact. energy: -0.661 local terms energy: -114.942408 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -23.830 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -407.027469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.027469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.141914 (E_RNA) where: Base-Base interactions energy: -270.439 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.151 local terms energy: -136.551523 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -290.076935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.076935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.100578 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -77.773 Base-Backbone interact. energy: 0.940 local terms energy: -123.480230 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -28.375 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: 239 Temperature: 1.200000 Total energy: -295.711548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.711548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.969203 (E_RNA) where: Base-Base interactions energy: -184.086 where: short stacking energy: -92.760 Base-Backbone interact. energy: -1.028 local terms energy: -110.854476 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -23.559 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: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -259.185057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.185057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.546239 (E_RNA) where: Base-Base interactions energy: -151.615 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.467 local terms energy: -107.464078 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -14.332 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -273.995971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.995971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.220268 (E_RNA) where: Base-Base interactions energy: -163.927 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.332 local terms energy: -109.960900 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -19.071 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -255.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.902931 (E_RNA) where: Base-Base interactions energy: -153.382 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.295 local terms energy: -102.225453 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -449.795804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.795804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.821914 (E_RNA) where: Base-Base interactions energy: -307.417 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.085 local terms energy: -142.318985 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -449.298544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.298544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.117433 (E_RNA) where: Base-Base interactions energy: -300.754 where: short stacking energy: -128.908 Base-Backbone interact. energy: -0.105 local terms energy: -149.258938 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -424.507205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.507205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.635041 (E_RNA) where: Base-Base interactions energy: -289.816 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.125 local terms energy: -134.693992 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -382.361584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.361584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.607281 (E_RNA) where: Base-Base interactions energy: -258.837 where: short stacking energy: -114.602 Base-Backbone interact. energy: -0.274 local terms energy: -123.495499 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -31.055 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: 240 Temperature: 1.100000 Total energy: -417.515475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.515475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.726494 (E_RNA) where: Base-Base interactions energy: -271.481 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.020 local terms energy: -146.225536 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -301.321723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.321723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.521088 (E_RNA) where: Base-Base interactions energy: -178.287 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.349 local terms energy: -122.885373 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -28.179 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: 240 Temperature: 1.200000 Total energy: -289.535855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.535855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.837933 (E_RNA) where: Base-Base interactions energy: -178.530 where: short stacking energy: -88.644 Base-Backbone interact. energy: 0.822 local terms energy: -112.129489 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -277.661474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.661474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.840100 (E_RNA) where: Base-Base interactions energy: -167.001 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.309 local terms energy: -110.529496 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -270.173918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.173918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.412089 (E_RNA) where: Base-Base interactions energy: -163.382 where: short stacking energy: -90.260 Base-Backbone interact. energy: 0.940 local terms energy: -107.969819 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -251.585348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.585348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.969736 (E_RNA) where: Base-Base interactions energy: -165.541 where: short stacking energy: -73.328 Base-Backbone interact. energy: 0.621 local terms energy: -87.050231 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -444.867911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.867911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.907214 (E_RNA) where: Base-Base interactions energy: -295.225 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.080 local terms energy: -149.602208 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -434.685043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.685043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.834760 (E_RNA) where: Base-Base interactions energy: -293.749 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.894 local terms energy: -140.192370 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -444.800224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.800224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.881649 (E_RNA) where: Base-Base interactions energy: -298.574 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.009 local terms energy: -146.298211 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.094 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -433.453978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.453978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.469706 (E_RNA) where: Base-Base interactions energy: -291.876 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.026 local terms energy: -141.567460 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -39.446 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -371.020325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.020325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.137346 (E_RNA) where: Base-Base interactions energy: -246.981 where: short stacking energy: -106.230 Base-Backbone interact. energy: -0.036 local terms energy: -124.120408 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -296.564530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.564530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.789701 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -85.643 Base-Backbone interact. energy: 0.707 local terms energy: -108.697324 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -14.469 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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -284.450761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.450761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.630014 (E_RNA) where: Base-Base interactions energy: -176.554 where: short stacking energy: -79.507 Base-Backbone interact. energy: 0.712 local terms energy: -108.787906 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -16.830 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -270.210899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.210899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.639281 (E_RNA) where: Base-Base interactions energy: -160.706 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.594 local terms energy: -109.339057 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -270.946944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.946944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.369319 (E_RNA) where: Base-Base interactions energy: -164.893 where: short stacking energy: -82.589 Base-Backbone interact. energy: 0.129 local terms energy: -106.605799 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -258.513466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.513466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.702389 (E_RNA) where: Base-Base interactions energy: -163.490 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.110 local terms energy: -95.102455 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -19.121 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -453.487805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.487805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.699472 (E_RNA) where: Base-Base interactions energy: -299.707 where: short stacking energy: -138.927 Base-Backbone interact. energy: -0.048 local terms energy: -153.944177 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -43.402 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -439.569583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.569583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.696742 (E_RNA) where: Base-Base interactions energy: -292.027 where: short stacking energy: -128.991 Base-Backbone interact. energy: -0.049 local terms energy: -147.621007 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -436.747879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.747879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.911669 (E_RNA) where: Base-Base interactions energy: -286.890 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.360 local terms energy: -149.662561 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -423.579478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.579478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.904825 (E_RNA) where: Base-Base interactions energy: -278.002 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.018 local terms energy: -145.884923 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -43.234 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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -379.046134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.046134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.172686 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.462 local terms energy: -124.189976 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -28.918 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -294.122539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.122539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.228208 (E_RNA) where: Base-Base interactions energy: -173.438 where: short stacking energy: -79.984 Base-Backbone interact. energy: -1.143 local terms energy: -119.646341 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -24.237 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -266.594312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.594312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.935214 (E_RNA) where: Base-Base interactions energy: -163.899 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.128 local terms energy: -102.907874 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -18.283 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -282.080137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.080137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.212045 (E_RNA) where: Base-Base interactions energy: -170.469 where: short stacking energy: -75.410 Base-Backbone interact. energy: 0.389 local terms energy: -112.132098 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -19.895 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -263.221229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.221229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.685264 (E_RNA) where: Base-Base interactions energy: -157.805 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.090 local terms energy: -105.790195 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -19.093 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -265.485763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.485763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.577921 (E_RNA) where: Base-Base interactions energy: -160.939 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.116 local terms energy: -104.522334 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -451.097323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.441744 (E_RNA) where: Base-Base interactions energy: -298.398 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.019 local terms energy: -153.024207 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -441.393647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.393647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469063 (E_RNA) where: Base-Base interactions energy: -301.752 where: short stacking energy: -132.056 Base-Backbone interact. energy: -1.337 local terms energy: -138.380661 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -426.433284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.433284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.685482 (E_RNA) where: Base-Base interactions energy: -292.578 where: short stacking energy: -123.562 Base-Backbone interact. energy: 0.137 local terms energy: -134.244307 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -38.684 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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -411.071491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.071491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.142554 (E_RNA) where: Base-Base interactions energy: -277.552 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.109 local terms energy: -133.481208 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -362.650999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.650999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.848138 (E_RNA) where: Base-Base interactions energy: -236.522 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.060 local terms energy: -126.265913 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -29.228 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -287.844432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.844432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.896089 (E_RNA) where: Base-Base interactions energy: -180.306 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.309 local terms energy: -107.281121 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -275.555493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.555493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.712735 (E_RNA) where: Base-Base interactions energy: -162.111 where: short stacking energy: -76.096 Base-Backbone interact. energy: -0.717 local terms energy: -112.884193 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -259.181839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.181839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.085165 (E_RNA) where: Base-Base interactions energy: -156.205 where: short stacking energy: -72.188 Base-Backbone interact. energy: -0.280 local terms energy: -103.600537 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -269.529141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.529141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.020487 (E_RNA) where: Base-Base interactions energy: -165.421 where: short stacking energy: -76.492 Base-Backbone interact. energy: 1.926 local terms energy: -106.525673 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -19.931 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -255.210624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.210624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.319329 (E_RNA) where: Base-Base interactions energy: -158.880 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.215 local terms energy: -96.224003 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -445.095072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.095072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.260829 (E_RNA) where: Base-Base interactions energy: -302.849 where: short stacking energy: -131.823 Base-Backbone interact. energy: 0.128 local terms energy: -142.539934 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -441.155685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.155685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.155685 (E_RNA) where: Base-Base interactions energy: -299.037 where: short stacking energy: -140.129 Base-Backbone interact. energy: -0.287 local terms energy: -141.832420 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -419.058431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.058431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.159163 (E_RNA) where: Base-Base interactions energy: -284.153 where: short stacking energy: -121.984 Base-Backbone interact. energy: -0.027 local terms energy: -134.979595 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -37.673 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -416.108332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.108332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.166609 (E_RNA) where: Base-Base interactions energy: -279.580 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.006 local terms energy: -136.581161 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -384.241237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.241237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.287061 (E_RNA) where: Base-Base interactions energy: -266.961 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.468 local terms energy: -116.858258 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -29.881 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: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -299.222611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.222611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.061941 (E_RNA) where: Base-Base interactions energy: -184.597 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.035 local terms energy: -115.429613 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -282.523264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.523264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.559162 (E_RNA) where: Base-Base interactions energy: -174.972 where: short stacking energy: -76.459 Base-Backbone interact. energy: -0.236 local terms energy: -107.351412 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -26.732 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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -289.789377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.789377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.861482 (E_RNA) where: Base-Base interactions energy: -176.011 where: short stacking energy: -77.779 Base-Backbone interact. energy: 2.733 local terms energy: -116.582988 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -247.046116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.046116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.236439 (E_RNA) where: Base-Base interactions energy: -148.293 where: short stacking energy: -69.664 Base-Backbone interact. energy: -0.424 local terms energy: -98.519757 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -247.924343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.924343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.176168 (E_RNA) where: Base-Base interactions energy: -144.243 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.332 local terms energy: -103.601560 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -16.205 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -450.623074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.623074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.644662 (E_RNA) where: Base-Base interactions energy: -302.766 where: short stacking energy: -144.061 Base-Backbone interact. energy: -0.013 local terms energy: -147.866389 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -41.871 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -436.048203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.092420 (E_RNA) where: Base-Base interactions energy: -302.238 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.636 local terms energy: -133.219299 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -428.700657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.700657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.871106 (E_RNA) where: Base-Base interactions energy: -290.360 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.003 local terms energy: -138.508248 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -45.679 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -428.001574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.001574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.139586 (E_RNA) where: Base-Base interactions energy: -292.947 where: short stacking energy: -133.064 Base-Backbone interact. energy: -0.127 local terms energy: -135.065724 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -376.543342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.543342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.578863 (E_RNA) where: Base-Base interactions energy: -259.508 where: short stacking energy: -107.071 Base-Backbone interact. energy: -0.165 local terms energy: -116.906156 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -289.497270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.497270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.502788 (E_RNA) where: Base-Base interactions energy: -176.995 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.270 local terms energy: -112.237724 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -280.288604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.288604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523418 (E_RNA) where: Base-Base interactions energy: -170.769 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.912 local terms energy: -108.842371 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -19.655 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: 245 Temperature: 1.250000 Total energy: -267.357832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.357832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.691756 (E_RNA) where: Base-Base interactions energy: -154.579 where: short stacking energy: -67.704 Base-Backbone interact. energy: -1.185 local terms energy: -111.927250 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -14.254 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -259.856903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.856903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.165819 (E_RNA) where: Base-Base interactions energy: -165.478 where: short stacking energy: -66.927 Base-Backbone interact. energy: 2.638 local terms energy: -97.326228 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -12.781 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: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -257.360606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.360606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.595070 (E_RNA) where: Base-Base interactions energy: -153.127 where: short stacking energy: -71.344 Base-Backbone interact. energy: 0.125 local terms energy: -104.593383 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -20.550 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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -457.878450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.878450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.036858 (E_RNA) where: Base-Base interactions energy: -311.361 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.041 local terms energy: -146.635043 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -438.472270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.472270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.645567 (E_RNA) where: Base-Base interactions energy: -297.071 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.134 local terms energy: -141.440736 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -422.201334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.201334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.217806 (E_RNA) where: Base-Base interactions energy: -287.114 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.496 local terms energy: -134.607348 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -38.720 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -426.355458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.355458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.360686 (E_RNA) where: Base-Base interactions energy: -284.217 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.091 local terms energy: -142.052601 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -42.823 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -371.350020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.350020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478920 (E_RNA) where: Base-Base interactions energy: -245.243 where: short stacking energy: -107.721 Base-Backbone interact. energy: 0.037 local terms energy: -126.273392 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -300.951322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.951322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.068957 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.368 local terms energy: -100.807461 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -278.706044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.706044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.826997 (E_RNA) where: Base-Base interactions energy: -182.724 where: short stacking energy: -86.503 Base-Backbone interact. energy: 1.123 local terms energy: -97.225842 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -20.197 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: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -273.124580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.124580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.225065 (E_RNA) where: Base-Base interactions energy: -164.281 where: short stacking energy: -74.226 Base-Backbone interact. energy: 1.016 local terms energy: -109.959759 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -286.371768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.371768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.473676 (E_RNA) where: Base-Base interactions energy: -181.278 where: short stacking energy: -69.343 Base-Backbone interact. energy: -1.590 local terms energy: -103.605327 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -239.833877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.833877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.972659 (E_RNA) where: Base-Base interactions energy: -142.509 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.554 local terms energy: -96.909996 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -8.562 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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -439.369844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.369844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.460334 (E_RNA) where: Base-Base interactions energy: -290.469 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.004 local terms energy: -148.987930 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -429.880638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.880638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.562530 (E_RNA) where: Base-Base interactions energy: -297.702 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.299 local terms energy: -132.561206 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -41.732 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: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -405.086844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.086844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.423680 (E_RNA) where: Base-Base interactions energy: -278.240 where: short stacking energy: -110.459 Base-Backbone interact. energy: -0.428 local terms energy: -126.755271 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -416.024161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.024161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043886 (E_RNA) where: Base-Base interactions energy: -278.301 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.333 local terms energy: -137.409677 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -394.008698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.008698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.198450 (E_RNA) where: Base-Base interactions energy: -264.456 where: short stacking energy: -111.415 Base-Backbone interact. energy: -0.249 local terms energy: -129.494152 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -311.209030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.209030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.303970 (E_RNA) where: Base-Base interactions energy: -196.645 where: short stacking energy: -81.657 Base-Backbone interact. energy: 0.604 local terms energy: -115.263050 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -17.544 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -286.824500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.824500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.111202 (E_RNA) where: Base-Base interactions energy: -179.401 where: short stacking energy: -95.092 Base-Backbone interact. energy: 1.545 local terms energy: -109.255630 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -280.078488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.078488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.643295 (E_RNA) where: Base-Base interactions energy: -174.043 where: short stacking energy: -89.500 Base-Backbone interact. energy: -0.285 local terms energy: -106.315235 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -252.432761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.432761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.632495 (E_RNA) where: Base-Base interactions energy: -153.612 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.115 local terms energy: -98.905512 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -231.667621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.667621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.511473 (E_RNA) where: Base-Base interactions energy: -134.948 where: short stacking energy: -61.103 Base-Backbone interact. energy: -0.264 local terms energy: -100.299029 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 3.844 (S_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: 248 Temperature: 0.900000 Total energy: -441.387726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.387726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.472959 (E_RNA) where: Base-Base interactions energy: -297.509 where: short stacking energy: -142.278 Base-Backbone interact. energy: -1.189 local terms energy: -142.774347 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -43.123 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -433.237499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.237499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.237499 (E_RNA) where: Base-Base interactions energy: -292.099 where: short stacking energy: -128.036 Base-Backbone interact. energy: 0.858 local terms energy: -141.996383 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -42.696 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: 248 Temperature: 1.000000 Total energy: -426.885662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.885662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.926635 (E_RNA) where: Base-Base interactions energy: -291.225 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.012 local terms energy: -135.689720 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -429.613667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.613667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.613667 (E_RNA) where: Base-Base interactions energy: -286.194 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.004 local terms energy: -143.415702 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -393.567212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.702714 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.138 local terms energy: -130.856571 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -34.588 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: 248 Temperature: 1.150000 Total energy: -333.183199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.183199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.380879 (E_RNA) where: Base-Base interactions energy: -214.726 where: short stacking energy: -98.347 Base-Backbone interact. energy: -0.141 local terms energy: -118.513945 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -27.631 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -280.491582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.491582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.645932 (E_RNA) where: Base-Base interactions energy: -176.212 where: short stacking energy: -86.409 Base-Backbone interact. energy: 0.861 local terms energy: -105.295150 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -21.598 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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -282.285216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.285216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.460319 (E_RNA) where: Base-Base interactions energy: -176.275 where: short stacking energy: -89.025 Base-Backbone interact. energy: -0.158 local terms energy: -106.027718 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -23.254 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -245.020333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.020333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.714039 (E_RNA) where: Base-Base interactions energy: -135.079 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.398 local terms energy: -110.237269 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -250.345466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.345466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.638882 (E_RNA) where: Base-Base interactions energy: -151.728 where: short stacking energy: -69.361 Base-Backbone interact. energy: -0.040 local terms energy: -98.870551 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -438.998030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.998030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.242748 (E_RNA) where: Base-Base interactions energy: -289.808 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.394 local terms energy: -149.040828 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -40.641 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -436.716701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.716701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.762415 (E_RNA) where: Base-Base interactions energy: -291.367 where: short stacking energy: -130.978 Base-Backbone interact. energy: -0.027 local terms energy: -145.367921 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -418.101805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.101805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364724 (E_RNA) where: Base-Base interactions energy: -282.357 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.693 local terms energy: -135.314811 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -412.406859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.406859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.479644 (E_RNA) where: Base-Base interactions energy: -282.180 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.903 local terms energy: -129.396530 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -37.114 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: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -409.972686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.972686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.050640 (E_RNA) where: Base-Base interactions energy: -276.858 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.034 local terms energy: -133.158997 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -37.263 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -323.638472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.638472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.739160 (E_RNA) where: Base-Base interactions energy: -216.037 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.056 local terms energy: -107.645898 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -23.074 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -286.284589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.284589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.433846 (E_RNA) where: Base-Base interactions energy: -178.237 where: short stacking energy: -83.679 Base-Backbone interact. energy: -0.307 local terms energy: -107.889971 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -23.355 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -295.556213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.556213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.652846 (E_RNA) where: Base-Base interactions energy: -186.945 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.100 local terms energy: -108.607732 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -22.389 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -265.052104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.052104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.039287 (E_RNA) where: Base-Base interactions energy: -155.456 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.025 local terms energy: -110.558301 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.987 (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: 249 Temperature: 1.350000 Total energy: -256.857895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.857895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.933535 (E_RNA) where: Base-Base interactions energy: -155.475 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.114 local terms energy: -101.345158 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -19.573 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -445.721872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.721872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.117164 (E_RNA) where: Base-Base interactions energy: -296.665 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.368 local terms energy: -149.084167 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -423.517831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.517831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.685058 (E_RNA) where: Base-Base interactions energy: -287.162 where: short stacking energy: -129.728 Base-Backbone interact. energy: -0.166 local terms energy: -136.356966 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -43.802 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -418.343388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.343388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.409750 (E_RNA) where: Base-Base interactions energy: -284.980 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.041 local terms energy: -133.389156 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -39.119 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -390.837727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.837727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.066469 (E_RNA) where: Base-Base interactions energy: -270.690 where: short stacking energy: -114.845 Base-Backbone interact. energy: -0.511 local terms energy: -119.865861 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -411.719698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.719698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.842763 (E_RNA) where: Base-Base interactions energy: -278.339 where: short stacking energy: -128.829 Base-Backbone interact. energy: 1.348 local terms energy: -134.852177 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -42.526 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -320.891941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.891941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.948957 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.514 local terms energy: -121.270497 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -288.970349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.970349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.373364 (E_RNA) where: Base-Base interactions energy: -168.566 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.022 local terms energy: -120.785555 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -274.174058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.174058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.461846 (E_RNA) where: Base-Base interactions energy: -169.260 where: short stacking energy: -78.655 Base-Backbone interact. energy: 0.160 local terms energy: -105.361670 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -272.052266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.052266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.489937 (E_RNA) where: Base-Base interactions energy: -170.047 where: short stacking energy: -83.024 Base-Backbone interact. energy: 1.361 local terms energy: -103.803626 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -26.196 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -253.864470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.864470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.345755 (E_RNA) where: Base-Base interactions energy: -172.969 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.250 local terms energy: -81.126676 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -16.724 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: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -446.089542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.089542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.150205 (E_RNA) where: Base-Base interactions energy: -290.832 where: short stacking energy: -129.533 Base-Backbone interact. energy: -0.022 local terms energy: -155.296106 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -39.464 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -439.814009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.814009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.008771 (E_RNA) where: Base-Base interactions energy: -298.389 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.105 local terms energy: -141.514735 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -420.356853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.356853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.417486 (E_RNA) where: Base-Base interactions energy: -282.116 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.112 local terms energy: -138.189759 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -39.581 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: 251 Temperature: 1.050000 Total energy: -427.287461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.287461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.329725 (E_RNA) where: Base-Base interactions energy: -282.187 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.004 local terms energy: -145.139172 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -376.675828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.675828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953404 (E_RNA) where: Base-Base interactions energy: -240.290 where: short stacking energy: -103.560 Base-Backbone interact. energy: -0.361 local terms energy: -136.302457 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -31.563 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -329.940731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.940731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.205277 (E_RNA) where: Base-Base interactions energy: -205.812 where: short stacking energy: -93.257 Base-Backbone interact. energy: -0.205 local terms energy: -124.188078 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -24.049 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -280.205692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.205692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.487880 (E_RNA) where: Base-Base interactions energy: -174.151 where: short stacking energy: -93.137 Base-Backbone interact. energy: -0.147 local terms energy: -106.189700 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -25.964 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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -279.094189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.094189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.708521 (E_RNA) where: Base-Base interactions energy: -167.653 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.199 local terms energy: -111.856908 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -255.006419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.006419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.332670 (E_RNA) where: Base-Base interactions energy: -154.556 where: short stacking energy: -74.327 Base-Backbone interact. energy: -0.498 local terms energy: -100.278470 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -12.392 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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -268.263060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.263060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.381224 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.180 local terms energy: -102.799824 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -18.449 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -441.435308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.435308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.435308 (E_RNA) where: Base-Base interactions energy: -298.702 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.087 local terms energy: -142.646100 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -435.911792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.911792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.911792 (E_RNA) where: Base-Base interactions energy: -297.016 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.005 local terms energy: -138.890839 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -41.522 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: 252 Temperature: 1.000000 Total energy: -425.705628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.705628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.764520 (E_RNA) where: Base-Base interactions energy: -277.659 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.017 local terms energy: -148.088605 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -433.529297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.596325 (E_RNA) where: Base-Base interactions energy: -293.217 where: short stacking energy: -125.329 Base-Backbone interact. energy: 0.113 local terms energy: -140.492062 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -370.323141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.323141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.875771 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.095 local terms energy: -118.308747 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -348.252061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.252061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.253589 (E_RNA) where: Base-Base interactions energy: -220.241 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.823 local terms energy: -127.189493 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -24.243 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -290.059620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.059620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.460224 (E_RNA) where: Base-Base interactions energy: -173.750 where: short stacking energy: -82.246 Base-Backbone interact. energy: 0.090 local terms energy: -116.800386 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -26.674 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -290.841017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.841017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.212621 (E_RNA) where: Base-Base interactions energy: -176.756 where: short stacking energy: -83.958 Base-Backbone interact. energy: -1.305 local terms energy: -113.152025 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -263.573526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.573526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.644940 (E_RNA) where: Base-Base interactions energy: -160.894 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.463 local terms energy: -102.287441 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -259.938137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.938137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.100150 (E_RNA) where: Base-Base interactions energy: -158.613 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.166 local terms energy: -101.321045 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -453.119618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.119618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.146799 (E_RNA) where: Base-Base interactions energy: -292.110 where: short stacking energy: -133.484 Base-Backbone interact. energy: 1.159 local terms energy: -162.196210 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -44.887 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -436.918801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.918801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.195977 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.007 local terms energy: -137.183980 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -414.613759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.613759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.643806 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -124.398 Base-Backbone interact. energy: 0.344 local terms energy: -140.258473 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -424.357555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.357555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.385642 (E_RNA) where: Base-Base interactions energy: -283.649 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.061 local terms energy: -140.675316 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -42.339 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -369.487638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.487638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.628091 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.155 local terms energy: -122.454656 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -34.009 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -341.025261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.025261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.155196 (E_RNA) where: Base-Base interactions energy: -218.816 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.297 local terms energy: -122.042867 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -286.144706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.144706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.410392 (E_RNA) where: Base-Base interactions energy: -179.178 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.283 local terms energy: -106.949932 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -269.872657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.872657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.242290 (E_RNA) where: Base-Base interactions energy: -167.962 where: short stacking energy: -77.529 Base-Backbone interact. energy: 0.180 local terms energy: -102.459767 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -274.858295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.858295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.899775 (E_RNA) where: Base-Base interactions energy: -177.680 where: short stacking energy: -65.790 Base-Backbone interact. energy: -0.528 local terms energy: -96.692129 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -9.013 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -262.105908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.105908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.295935 (E_RNA) where: Base-Base interactions energy: -153.866 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.149 local terms energy: -108.281062 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -456.878597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.878597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.926459 (E_RNA) where: Base-Base interactions energy: -308.278 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.179 local terms energy: -148.469500 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -44.691 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -436.819074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.819074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.833342 (E_RNA) where: Base-Base interactions energy: -299.014 where: short stacking energy: -132.461 Base-Backbone interact. energy: -0.009 local terms energy: -137.809994 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -438.334936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.334936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.391407 (E_RNA) where: Base-Base interactions energy: -296.740 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.005 local terms energy: -141.646994 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -423.641472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.641472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.719076 (E_RNA) where: Base-Base interactions energy: -288.190 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.020 local terms energy: -135.509386 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -360.929075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.929075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.949987 (E_RNA) where: Base-Base interactions energy: -225.610 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.270 local terms energy: -135.070099 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -34.279 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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -364.209588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.209588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.294862 (E_RNA) where: Base-Base interactions energy: -239.005 where: short stacking energy: -107.874 Base-Backbone interact. energy: 0.650 local terms energy: -125.939521 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -31.206 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: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -287.451123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.451123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.493484 (E_RNA) where: Base-Base interactions energy: -176.889 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.271 local terms energy: -110.333603 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -278.576149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.576149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.065800 (E_RNA) where: Base-Base interactions energy: -179.500 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.096 local terms energy: -99.469772 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -254.096367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.096367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.410768 (E_RNA) where: Base-Base interactions energy: -146.025 where: short stacking energy: -66.783 Base-Backbone interact. energy: -0.495 local terms energy: -107.890788 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -251.832063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.832063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.375659 (E_RNA) where: Base-Base interactions energy: -158.636 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.163 local terms energy: -93.576174 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -11.111 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -443.665738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.665738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.876426 (E_RNA) where: Base-Base interactions energy: -295.135 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.003 local terms energy: -148.739073 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.538 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -440.107086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.107086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.206520 (E_RNA) where: Base-Base interactions energy: -294.520 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.003 local terms energy: -145.683386 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -426.686699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.686699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.007194 (E_RNA) where: Base-Base interactions energy: -285.281 where: short stacking energy: -133.305 Base-Backbone interact. energy: -0.905 local terms energy: -140.820593 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -38.189 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -419.197394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.197394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.489232 (E_RNA) where: Base-Base interactions energy: -290.093 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.042 local terms energy: -129.354692 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -38.923 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -343.622016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.622016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.931659 (E_RNA) where: Base-Base interactions energy: -223.064 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.220 local terms energy: -120.648006 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -26.761 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: 255 Temperature: 1.150000 Total energy: -360.430308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.430308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.489200 (E_RNA) where: Base-Base interactions energy: -243.356 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.026 local terms energy: -117.107174 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -292.421160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.421160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.849259 (E_RNA) where: Base-Base interactions energy: -175.903 where: short stacking energy: -93.278 Base-Backbone interact. energy: -0.659 local terms energy: -116.287443 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -31.090 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -293.910803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.910803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.307188 (E_RNA) where: Base-Base interactions energy: -189.393 where: short stacking energy: -89.517 Base-Backbone interact. energy: -0.271 local terms energy: -104.642978 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -22.952 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -260.061687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.061687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.309684 (E_RNA) where: Base-Base interactions energy: -164.901 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.511 local terms energy: -94.897304 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -22.429 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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -250.254051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.254051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.563054 (E_RNA) where: Base-Base interactions energy: -157.901 where: short stacking energy: -70.530 Base-Backbone interact. energy: -0.180 local terms energy: -92.481828 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -454.793223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.793223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861441 (E_RNA) where: Base-Base interactions energy: -301.002 where: short stacking energy: -122.835 Base-Backbone interact. energy: -0.145 local terms energy: -153.714676 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -37.266 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -429.141693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.141693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.619877 (E_RNA) where: Base-Base interactions energy: -291.411 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.310 local terms energy: -137.898265 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -422.420474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.420474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.626371 (E_RNA) where: Base-Base interactions energy: -281.860 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.364 local terms energy: -140.402448 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.860 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -411.816803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.816803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.841485 (E_RNA) where: Base-Base interactions energy: -276.070 where: short stacking energy: -121.255 Base-Backbone interact. energy: -0.173 local terms energy: -135.597970 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -40.185 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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -375.026518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.026518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.078499 (E_RNA) where: Base-Base interactions energy: -250.643 where: short stacking energy: -94.853 Base-Backbone interact. energy: -0.305 local terms energy: -124.130449 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -28.125 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -331.524544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.524544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.569228 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.304 local terms energy: -109.261427 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -27.673 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -317.832697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.832697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.120281 (E_RNA) where: Base-Base interactions energy: -197.020 where: short stacking energy: -76.905 Base-Backbone interact. energy: -0.000 local terms energy: -121.099701 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -284.814424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.814424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.187282 (E_RNA) where: Base-Base interactions energy: -172.020 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.172 local terms energy: -112.995604 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -282.766239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.766239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.891437 (E_RNA) where: Base-Base interactions energy: -197.629 where: short stacking energy: -74.211 Base-Backbone interact. energy: -1.060 local terms energy: -84.202902 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -259.848200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.848200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.577239 (E_RNA) where: Base-Base interactions energy: -163.540 where: short stacking energy: -73.627 Base-Backbone interact. energy: -0.844 local terms energy: -96.192452 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -443.775712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.775712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.922369 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.029 local terms energy: -146.851933 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -448.961748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.961748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.041581 (E_RNA) where: Base-Base interactions energy: -302.465 where: short stacking energy: -139.370 Base-Backbone interact. energy: -0.005 local terms energy: -146.571588 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -408.574679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.574679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.704409 (E_RNA) where: Base-Base interactions energy: -268.549 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.013 local terms energy: -140.142534 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -34.135 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -417.858888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.858888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.118276 (E_RNA) where: Base-Base interactions energy: -277.434 where: short stacking energy: -125.799 Base-Backbone interact. energy: -0.034 local terms energy: -140.649784 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -43.019 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -360.965180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.965180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.980327 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -95.430 Base-Backbone interact. energy: -0.826 local terms energy: -117.309380 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -361.311462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.311462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.328752 (E_RNA) where: Base-Base interactions energy: -231.379 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.216 local terms energy: -129.732820 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -27.417 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -319.754226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.754226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.049349 (E_RNA) where: Base-Base interactions energy: -211.010 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.175 local terms energy: -108.864507 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -25.516 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -266.046726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.046726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.280644 (E_RNA) where: Base-Base interactions energy: -157.222 where: short stacking energy: -78.572 Base-Backbone interact. energy: 0.247 local terms energy: -109.305164 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -21.481 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -250.591966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.591966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.799578 (E_RNA) where: Base-Base interactions energy: -165.174 where: short stacking energy: -67.178 Base-Backbone interact. energy: -0.320 local terms energy: -85.305736 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -9.496 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: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -248.375301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.375301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.488717 (E_RNA) where: Base-Base interactions energy: -155.835 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.434 local terms energy: -92.220153 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -17.776 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -459.275755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.275755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.324188 (E_RNA) where: Base-Base interactions energy: -314.387 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.042 local terms energy: -144.895921 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -39.019 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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -436.228257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.228257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.483466 (E_RNA) where: Base-Base interactions energy: -283.978 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.327 local terms energy: -152.178511 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -44.084 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: 258 Temperature: 1.000000 Total energy: -417.894413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.894413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.941933 (E_RNA) where: Base-Base interactions energy: -279.522 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.036 local terms energy: -138.383243 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -38.498 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -419.934620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.934620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.337161 (E_RNA) where: Base-Base interactions energy: -277.681 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.671 local terms energy: -141.985611 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -41.787 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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -374.661877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.853014 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.162 local terms energy: -126.166220 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -320.330080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.330080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.336751 (E_RNA) where: Base-Base interactions energy: -205.145 where: short stacking energy: -86.833 Base-Backbone interact. energy: -0.162 local terms energy: -115.029688 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -286.052736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.052736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.379935 (E_RNA) where: Base-Base interactions energy: -165.254 where: short stacking energy: -82.572 Base-Backbone interact. energy: -1.087 local terms energy: -120.038264 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -260.394750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.394750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.510518 (E_RNA) where: Base-Base interactions energy: -158.709 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.231 local terms energy: -101.570300 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -272.116200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.116200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.956233 (E_RNA) where: Base-Base interactions energy: -171.891 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.963 local terms energy: -100.102023 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -257.661426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.661426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.986205 (E_RNA) where: Base-Base interactions energy: -151.850 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.507 local terms energy: -105.629267 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -450.832689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.832689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.899368 (E_RNA) where: Base-Base interactions energy: -312.793 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.062 local terms energy: -138.044499 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -423.534462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.534462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.634396 (E_RNA) where: Base-Base interactions energy: -288.829 where: short stacking energy: -123.172 Base-Backbone interact. energy: -0.157 local terms energy: -134.648408 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -36.349 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: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -420.537205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.537205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.909876 (E_RNA) where: Base-Base interactions energy: -282.697 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.695 local terms energy: -137.518489 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -381.796592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.879038 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -115.586 Base-Backbone interact. energy: -0.118 local terms energy: -129.348287 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -36.960 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -402.847663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.847663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.909188 (E_RNA) where: Base-Base interactions energy: -265.719 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.269 local terms energy: -136.920924 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -288.144914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.144914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.367610 (E_RNA) where: Base-Base interactions energy: -177.116 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.759 local terms energy: -110.492544 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -23.627 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -310.922169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.922169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.216465 (E_RNA) where: Base-Base interactions energy: -200.134 where: short stacking energy: -94.056 Base-Backbone interact. energy: -0.960 local terms energy: -110.122010 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -271.553672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.553672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.793425 (E_RNA) where: Base-Base interactions energy: -164.710 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.828 local terms energy: -106.255705 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -11.781 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -244.702546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.702546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.786192 (E_RNA) where: Base-Base interactions energy: -152.463 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.046 local terms energy: -92.276793 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -261.821370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.821370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.864521 (E_RNA) where: Base-Base interactions energy: -160.974 where: short stacking energy: -76.450 Base-Backbone interact. energy: 0.495 local terms energy: -101.385780 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -434.815410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.815410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.858850 (E_RNA) where: Base-Base interactions energy: -289.927 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.327 local terms energy: -144.604352 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -444.100087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.100087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.276964 (E_RNA) where: Base-Base interactions energy: -296.281 where: short stacking energy: -141.108 Base-Backbone interact. energy: 0.215 local terms energy: -148.210869 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -424.977876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.977876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.400968 (E_RNA) where: Base-Base interactions energy: -288.716 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.491 local terms energy: -136.193953 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -388.464590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.464590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.464590 (E_RNA) where: Base-Base interactions energy: -258.751 where: short stacking energy: -110.727 Base-Backbone interact. energy: -0.095 local terms energy: -129.618458 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -411.086255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.086255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.127738 (E_RNA) where: Base-Base interactions energy: -281.160 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.135 local terms energy: -129.832834 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -299.338372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.338372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.754547 (E_RNA) where: Base-Base interactions energy: -178.758 where: short stacking energy: -93.674 Base-Backbone interact. energy: -0.201 local terms energy: -120.795236 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -25.400 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -283.315053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.315053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.522451 (E_RNA) where: Base-Base interactions energy: -170.784 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.720 local terms energy: -112.018554 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -276.897583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.897583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.052529 (E_RNA) where: Base-Base interactions energy: -159.376 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.253 local terms energy: -117.423532 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -24.558 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -271.664999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.664999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.210223 (E_RNA) where: Base-Base interactions energy: -163.296 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.876 local terms energy: -108.037992 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -256.615022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.615022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.935120 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.543 local terms energy: -106.225784 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -435.836235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.836235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.873856 (E_RNA) where: Base-Base interactions energy: -290.574 where: short stacking energy: -133.165 Base-Backbone interact. energy: -0.030 local terms energy: -145.269910 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -439.903183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.903183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.103054 (E_RNA) where: Base-Base interactions energy: -294.079 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.011 local terms energy: -146.013356 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -43.782 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: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -428.483386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.483386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.674896 (E_RNA) where: Base-Base interactions energy: -300.167 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.187 local terms energy: -128.320779 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -41.004 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: 261 Temperature: 1.050000 Total energy: -428.160115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.160115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.429284 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -128.937 Base-Backbone interact. energy: -0.290 local terms energy: -129.179335 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -40.811 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -368.862708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.862708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.289744 (E_RNA) where: Base-Base interactions energy: -252.152 where: short stacking energy: -105.379 Base-Backbone interact. energy: -0.026 local terms energy: -117.111843 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -33.604 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -301.755989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.755989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.897750 (E_RNA) where: Base-Base interactions energy: -186.113 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.133 local terms energy: -115.650988 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -27.927 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: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -294.357041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.357041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.410987 (E_RNA) where: Base-Base interactions energy: -184.676 where: short stacking energy: -95.101 Base-Backbone interact. energy: 0.652 local terms energy: -110.386627 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -283.396384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.396384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.417620 (E_RNA) where: Base-Base interactions energy: -184.603 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.233 local terms energy: -98.581104 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -18.046 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -268.508620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.508620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.170580 (E_RNA) where: Base-Base interactions energy: -173.877 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.534 local terms energy: -94.759453 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -254.408763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.408763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.617628 (E_RNA) where: Base-Base interactions energy: -146.867 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.978 local terms energy: -106.772505 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -433.773095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.773095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.818780 (E_RNA) where: Base-Base interactions energy: -284.301 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.047 local terms energy: -149.470808 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -42.898 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -441.630148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.630148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.167954 (E_RNA) where: Base-Base interactions energy: -294.486 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.103 local terms energy: -147.578713 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -432.495754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.495754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.605616 (E_RNA) where: Base-Base interactions energy: -293.847 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.209 local terms energy: -138.549080 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -39.860 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -420.314599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.314599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.438676 (E_RNA) where: Base-Base interactions energy: -280.612 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.003 local terms energy: -139.823840 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -42.782 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: 262 Temperature: 1.100000 Total energy: -388.909205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.909205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.996945 (E_RNA) where: Base-Base interactions energy: -265.447 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.118 local terms energy: -123.432011 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -283.095970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.095970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.220502 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.225 local terms energy: -117.042484 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -281.176356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.176356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.280203 (E_RNA) where: Base-Base interactions energy: -165.962 where: short stacking energy: -80.969 Base-Backbone interact. energy: -0.542 local terms energy: -114.775647 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -277.335024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.335024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.513275 (E_RNA) where: Base-Base interactions energy: -169.861 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.412 local terms energy: -107.240085 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -272.577155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.577155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.933034 (E_RNA) where: Base-Base interactions energy: -172.985 where: short stacking energy: -76.479 Base-Backbone interact. energy: 0.187 local terms energy: -100.135081 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -17.466 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -244.005421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.005421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.220493 (E_RNA) where: Base-Base interactions energy: -155.937 where: short stacking energy: -66.173 Base-Backbone interact. energy: -1.586 local terms energy: -86.697232 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -13.306 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: 263 Temperature: 0.900000 Total energy: -436.157638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.157638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682180 (E_RNA) where: Base-Base interactions energy: -290.113 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.029 local terms energy: -146.540061 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -439.552358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.552358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.804170 (E_RNA) where: Base-Base interactions energy: -298.759 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.269 local terms energy: -140.776502 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -436.165175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.165175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.356252 (E_RNA) where: Base-Base interactions energy: -298.538 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.410 local terms energy: -137.408237 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -417.195575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.195575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.306729 (E_RNA) where: Base-Base interactions energy: -283.537 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.257 local terms energy: -133.512858 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -42.339 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: 263 Temperature: 1.100000 Total energy: -384.174866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.174866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.446381 (E_RNA) where: Base-Base interactions energy: -261.961 where: short stacking energy: -103.866 Base-Backbone interact. energy: -0.215 local terms energy: -122.271084 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -289.290270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.290270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.484994 (E_RNA) where: Base-Base interactions energy: -176.553 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.212 local terms energy: -112.720152 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -272.429464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.429464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.480407 (E_RNA) where: Base-Base interactions energy: -168.128 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.746 local terms energy: -103.607002 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -15.401 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -282.833790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.833790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.904619 (E_RNA) where: Base-Base interactions energy: -166.969 where: short stacking energy: -80.690 Base-Backbone interact. energy: -0.329 local terms energy: -115.607147 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -281.146747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.146747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.206321 (E_RNA) where: Base-Base interactions energy: -181.198 where: short stacking energy: -89.370 Base-Backbone interact. energy: 1.161 local terms energy: -101.169641 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -229.784337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.784337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.942699 (E_RNA) where: Base-Base interactions energy: -138.539 where: short stacking energy: -63.456 Base-Backbone interact. energy: -1.445 local terms energy: -94.958568 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -436.905652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.057329 (E_RNA) where: Base-Base interactions energy: -292.663 where: short stacking energy: -136.341 Base-Backbone interact. energy: -0.399 local terms energy: -143.996106 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -441.305587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.305587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.398644 (E_RNA) where: Base-Base interactions energy: -297.487 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.059 local terms energy: -143.852453 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -42.113 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -438.142140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.142140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.385421 (E_RNA) where: Base-Base interactions energy: -291.452 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.072 local terms energy: -146.861320 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.940 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -410.358422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.358422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.587907 (E_RNA) where: Base-Base interactions energy: -281.957 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.683 local terms energy: -127.947737 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -40.727 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: 264 Temperature: 1.100000 Total energy: -397.834856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.834856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.195078 (E_RNA) where: Base-Base interactions energy: -271.329 where: short stacking energy: -114.533 Base-Backbone interact. energy: -1.001 local terms energy: -125.864833 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -291.805669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.805669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950502 (E_RNA) where: Base-Base interactions energy: -170.254 where: short stacking energy: -84.393 Base-Backbone interact. energy: -0.518 local terms energy: -121.178538 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -24.058 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: 264 Temperature: 1.200000 Total energy: -294.090693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.090693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.131173 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -85.985 Base-Backbone interact. energy: 0.041 local terms energy: -104.308931 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -15.660 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -262.776298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.776298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.996299 (E_RNA) where: Base-Base interactions energy: -165.870 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.422 local terms energy: -96.703361 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -14.714 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -267.502393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.502393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.875912 (E_RNA) where: Base-Base interactions energy: -168.147 where: short stacking energy: -76.469 Base-Backbone interact. energy: 0.068 local terms energy: -99.796681 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -20.273 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -233.297703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.297703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.342922 (E_RNA) where: Base-Base interactions energy: -142.199 where: short stacking energy: -61.985 Base-Backbone interact. energy: 1.882 local terms energy: -94.025892 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -456.172418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.172418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.192865 (E_RNA) where: Base-Base interactions energy: -316.615 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.070 local terms energy: -139.508064 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -444.522744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.522744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.926711 (E_RNA) where: Base-Base interactions energy: -296.093 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.047 local terms energy: -148.785905 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -437.225315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.225315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248970 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -125.069 Base-Backbone interact. energy: -0.108 local terms energy: -138.969874 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -40.659 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -430.940641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.940641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.177824 (E_RNA) where: Base-Base interactions energy: -281.342 where: short stacking energy: -125.914 Base-Backbone interact. energy: -0.162 local terms energy: -149.674467 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -384.491067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.491067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.902868 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.012 local terms energy: -132.207787 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -36.546 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -290.838735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.838735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.039871 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.206 local terms energy: -109.809702 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -294.802247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.802247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.966015 (E_RNA) where: Base-Base interactions energy: -187.925 where: short stacking energy: -81.908 Base-Backbone interact. energy: -0.439 local terms energy: -106.602089 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -260.789271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.789271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.164294 (E_RNA) where: Base-Base interactions energy: -155.169 where: short stacking energy: -61.787 Base-Backbone interact. energy: -0.172 local terms energy: -105.822629 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -16.423 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -261.358919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.358919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.291836 (E_RNA) where: Base-Base interactions energy: -164.249 where: short stacking energy: -66.210 Base-Backbone interact. energy: 0.891 local terms energy: -98.933127 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -262.762080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.762080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.900878 (E_RNA) where: Base-Base interactions energy: -167.313 where: short stacking energy: -87.501 Base-Backbone interact. energy: -1.166 local terms energy: -94.421566 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -23.797 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -442.267628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.267628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.656519 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.220 local terms energy: -143.302545 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -41.329 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -438.375879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.375879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.619194 (E_RNA) where: Base-Base interactions energy: -300.402 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.217 local terms energy: -138.000210 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -37.868 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -428.001990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.001990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.272401 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -135.553 Base-Backbone interact. energy: 0.641 local terms energy: -137.842294 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -421.263549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.263549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.296481 (E_RNA) where: Base-Base interactions energy: -284.801 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.772 local terms energy: -135.723041 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -39.370 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -367.558990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.558990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.588554 (E_RNA) where: Base-Base interactions energy: -246.113 where: short stacking energy: -107.347 Base-Backbone interact. energy: -0.393 local terms energy: -121.082132 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -303.659773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.659773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.863751 (E_RNA) where: Base-Base interactions energy: -187.566 where: short stacking energy: -93.862 Base-Backbone interact. energy: 0.613 local terms energy: -117.910392 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -277.872109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.872109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.236812 (E_RNA) where: Base-Base interactions energy: -160.148 where: short stacking energy: -78.989 Base-Backbone interact. energy: -0.145 local terms energy: -117.943223 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -23.507 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -271.460696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.460696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.685461 (E_RNA) where: Base-Base interactions energy: -166.910 where: short stacking energy: -73.398 Base-Backbone interact. energy: -0.796 local terms energy: -103.979238 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -22.208 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -266.680063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.680063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.079792 (E_RNA) where: Base-Base interactions energy: -172.993 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.752 local terms energy: -93.334569 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -274.994378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.994378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.076342 (E_RNA) where: Base-Base interactions energy: -168.584 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.118 local terms energy: -106.373650 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -437.854937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.854937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.907125 (E_RNA) where: Base-Base interactions energy: -296.613 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.016 local terms energy: -141.278749 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -41.731 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: 267 Temperature: 0.950000 Total energy: -431.109060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.109060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.699352 (E_RNA) where: Base-Base interactions energy: -296.348 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.037 local terms energy: -135.314306 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.781 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -425.455301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.455301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.494750 (E_RNA) where: Base-Base interactions energy: -285.870 where: short stacking energy: -130.650 Base-Backbone interact. energy: 0.019 local terms energy: -139.644234 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -40.268 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: 267 Temperature: 1.050000 Total energy: -430.920794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.920794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.340407 (E_RNA) where: Base-Base interactions energy: -294.540 where: short stacking energy: -131.074 Base-Backbone interact. energy: 0.029 local terms energy: -136.830389 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -39.226 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -389.072470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.072470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.083049 (E_RNA) where: Base-Base interactions energy: -260.910 where: short stacking energy: -109.632 Base-Backbone interact. energy: -0.725 local terms energy: -127.447404 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -30.310 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -292.611527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.611527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.879890 (E_RNA) where: Base-Base interactions energy: -172.627 where: short stacking energy: -81.435 Base-Backbone interact. energy: -0.039 local terms energy: -120.213814 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -288.959153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.959153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.168686 (E_RNA) where: Base-Base interactions energy: -175.529 where: short stacking energy: -90.719 Base-Backbone interact. energy: -0.087 local terms energy: -113.552238 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -283.432769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.432769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.539828 (E_RNA) where: Base-Base interactions energy: -182.839 where: short stacking energy: -83.571 Base-Backbone interact. energy: 0.017 local terms energy: -100.717983 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -22.829 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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -261.784919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.784919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.820931 (E_RNA) where: Base-Base interactions energy: -169.559 where: short stacking energy: -84.266 Base-Backbone interact. energy: 0.862 local terms energy: -93.123881 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -239.610013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.610013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.889605 (E_RNA) where: Base-Base interactions energy: -146.241 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.701 local terms energy: -94.947902 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -443.195166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.195166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.542473 (E_RNA) where: Base-Base interactions energy: -305.976 where: short stacking energy: -139.305 Base-Backbone interact. energy: -0.456 local terms energy: -137.110185 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -441.115794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.115794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.115794 (E_RNA) where: Base-Base interactions energy: -300.916 where: short stacking energy: -131.606 Base-Backbone interact. energy: -0.010 local terms energy: -140.189341 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -43.469 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: 268 Temperature: 1.000000 Total energy: -433.346154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.346154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.602338 (E_RNA) where: Base-Base interactions energy: -301.777 where: short stacking energy: -134.610 Base-Backbone interact. energy: 0.757 local terms energy: -132.582135 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -36.268 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -417.519621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.519621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.545694 (E_RNA) where: Base-Base interactions energy: -273.094 where: short stacking energy: -115.630 Base-Backbone interact. energy: -0.523 local terms energy: -143.928539 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -376.560533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.560533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.828524 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.131 local terms energy: -117.924260 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -316.661549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.661549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.769439 (E_RNA) where: Base-Base interactions energy: -200.067 where: short stacking energy: -86.662 Base-Backbone interact. energy: 0.082 local terms energy: -116.783466 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -293.899435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.899435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.691369 (E_RNA) where: Base-Base interactions energy: -188.357 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.188 local terms energy: -106.147286 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -269.333470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.716382 (E_RNA) where: Base-Base interactions energy: -159.088 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.182 local terms energy: -110.447195 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -28.753 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -255.294598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.294598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.455475 (E_RNA) where: Base-Base interactions energy: -154.618 where: short stacking energy: -72.584 Base-Backbone interact. energy: -0.103 local terms energy: -101.735191 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -247.195554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.195554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.005805 (E_RNA) where: Base-Base interactions energy: -148.216 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.200 local terms energy: -99.589214 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -443.522379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.522379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.627000 (E_RNA) where: Base-Base interactions energy: -298.771 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.072 local terms energy: -144.784356 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -429.183061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.183061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.319909 (E_RNA) where: Base-Base interactions energy: -291.236 where: short stacking energy: -138.139 Base-Backbone interact. energy: -0.415 local terms energy: -137.668879 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -433.220909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.220909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.314124 (E_RNA) where: Base-Base interactions energy: -293.495 where: short stacking energy: -128.399 Base-Backbone interact. energy: -0.892 local terms energy: -138.927033 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -414.440161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.440161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.730316 (E_RNA) where: Base-Base interactions energy: -277.417 where: short stacking energy: -122.753 Base-Backbone interact. energy: -0.113 local terms energy: -137.200500 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -355.740925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.740925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.740925 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -96.400 Base-Backbone interact. energy: -0.306 local terms energy: -121.213264 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -293.504149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.504149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.648276 (E_RNA) where: Base-Base interactions energy: -186.975 where: short stacking energy: -85.656 Base-Backbone interact. energy: -0.490 local terms energy: -106.183679 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -22.127 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -322.928438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.928438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.866221 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -99.845 Base-Backbone interact. energy: -0.210 local terms energy: -115.059788 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -28.589 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: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -263.378401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.378401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.456869 (E_RNA) where: Base-Base interactions energy: -158.998 where: short stacking energy: -73.826 Base-Backbone interact. energy: 0.074 local terms energy: -104.532780 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.792 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -266.327035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.327035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.507467 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -73.159 Base-Backbone interact. energy: 0.110 local terms energy: -95.650619 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -267.143637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.143637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.349522 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.027 local terms energy: -93.694292 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -20.833 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -453.350302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.350302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.527743 (E_RNA) where: Base-Base interactions energy: -300.178 where: short stacking energy: -139.973 Base-Backbone interact. energy: -0.043 local terms energy: -153.306466 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -42.647 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -435.249978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.249978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.375077 (E_RNA) where: Base-Base interactions energy: -291.634 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.010 local terms energy: -143.731402 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -37.905 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -433.616257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.616257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.755463 (E_RNA) where: Base-Base interactions energy: -295.648 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.031 local terms energy: -138.075906 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -413.652736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.652736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.822581 (E_RNA) where: Base-Base interactions energy: -273.273 where: short stacking energy: -116.830 Base-Backbone interact. energy: 0.424 local terms energy: -140.973733 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -319.991828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.991828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.151973 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -89.644 Base-Backbone interact. energy: -0.561 local terms energy: -120.868255 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -24.509 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -342.601852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.601852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.861769 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.018 local terms energy: -114.060696 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -30.300 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: 270 Temperature: 1.200000 Total energy: -288.258119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.258119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.370527 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -81.414 Base-Backbone interact. energy: -0.226 local terms energy: -118.054448 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -280.527738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.527738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.578128 (E_RNA) where: Base-Base interactions energy: -161.484 where: short stacking energy: -74.701 Base-Backbone interact. energy: -0.157 local terms energy: -118.937318 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -273.617891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.617891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.738358 (E_RNA) where: Base-Base interactions energy: -161.056 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.172 local terms energy: -112.509460 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -23.069 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -268.782659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.782659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.975001 (E_RNA) where: Base-Base interactions energy: -163.839 where: short stacking energy: -81.304 Base-Backbone interact. energy: -0.190 local terms energy: -104.946315 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -23.980 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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -438.563319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.563319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.678844 (E_RNA) where: Base-Base interactions energy: -299.071 where: short stacking energy: -133.352 Base-Backbone interact. energy: 0.100 local terms energy: -139.707393 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -438.670481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.670481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.743042 (E_RNA) where: Base-Base interactions energy: -299.672 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.129 local terms energy: -138.942199 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -415.978318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.978318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.530819 (E_RNA) where: Base-Base interactions energy: -280.667 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.103 local terms energy: -135.760933 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -35.073 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -405.613674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.613674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.744786 (E_RNA) where: Base-Base interactions energy: -283.676 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.007 local terms energy: -122.061959 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -322.580315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.580315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.742830 (E_RNA) where: Base-Base interactions energy: -206.935 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.134 local terms energy: -115.673172 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -351.883646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.883646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.057779 (E_RNA) where: Base-Base interactions energy: -238.368 where: short stacking energy: -104.826 Base-Backbone interact. energy: -0.133 local terms energy: -113.557323 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -289.697647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.697647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.815487 (E_RNA) where: Base-Base interactions energy: -182.897 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.473 local terms energy: -106.445442 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -276.963349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.963349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.097401 (E_RNA) where: Base-Base interactions energy: -165.614 where: short stacking energy: -78.724 Base-Backbone interact. energy: -0.798 local terms energy: -110.685096 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -22.227 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -259.065561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.065561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.118020 (E_RNA) where: Base-Base interactions energy: -170.929 where: short stacking energy: -78.107 Base-Backbone interact. energy: 0.064 local terms energy: -88.252898 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -255.872742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.872742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.288876 (E_RNA) where: Base-Base interactions energy: -158.992 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.470 local terms energy: -96.826092 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -434.845940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.845940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.986222 (E_RNA) where: Base-Base interactions energy: -289.884 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.101 local terms energy: -145.001192 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -443.792506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.792506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.234156 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.118 local terms energy: -130.610542 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -41.162 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: 272 Temperature: 1.000000 Total energy: -415.336757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.336757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.439253 (E_RNA) where: Base-Base interactions energy: -280.631 where: short stacking energy: -120.947 Base-Backbone interact. energy: 0.620 local terms energy: -135.427584 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.713 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -407.598631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.598631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.602417 (E_RNA) where: Base-Base interactions energy: -286.267 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.431 local terms energy: -120.904402 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -358.429967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.429967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.535943 (E_RNA) where: Base-Base interactions energy: -248.340 where: short stacking energy: -107.306 Base-Backbone interact. energy: 0.139 local terms energy: -110.335628 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -294.527251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.527251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.722108 (E_RNA) where: Base-Base interactions energy: -184.485 where: short stacking energy: -97.527 Base-Backbone interact. energy: -0.641 local terms energy: -109.595999 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -286.996177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.996177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.203051 (E_RNA) where: Base-Base interactions energy: -165.608 where: short stacking energy: -89.356 Base-Backbone interact. energy: -0.288 local terms energy: -121.307071 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -277.233323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.233323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.442672 (E_RNA) where: Base-Base interactions energy: -164.573 where: short stacking energy: -79.715 Base-Backbone interact. energy: -0.272 local terms energy: -112.597363 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -260.881727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.881727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.052193 (E_RNA) where: Base-Base interactions energy: -150.598 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.229 local terms energy: -110.225543 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -14.035 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -259.295396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.295396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.681261 (E_RNA) where: Base-Base interactions energy: -139.516 where: short stacking energy: -58.705 Base-Backbone interact. energy: 1.501 local terms energy: -121.666570 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -452.287960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.287960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.364775 (E_RNA) where: Base-Base interactions energy: -311.766 where: short stacking energy: -129.917 Base-Backbone interact. energy: -0.132 local terms energy: -140.467059 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -449.893734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.893734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.083386 (E_RNA) where: Base-Base interactions energy: -306.070 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.601 local terms energy: -143.412435 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -421.985683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.028911 (E_RNA) where: Base-Base interactions energy: -288.901 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.102 local terms energy: -133.026572 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -425.465435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.465435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.802122 (E_RNA) where: Base-Base interactions energy: -285.700 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.132 local terms energy: -139.970097 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -364.343031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.343031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.478142 (E_RNA) where: Base-Base interactions energy: -239.138 where: short stacking energy: -102.125 Base-Backbone interact. energy: 0.348 local terms energy: -125.688087 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -289.667797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.667797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.915936 (E_RNA) where: Base-Base interactions energy: -166.188 where: short stacking energy: -80.119 Base-Backbone interact. energy: -2.548 local terms energy: -121.179757 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -294.483359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.483359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.635003 (E_RNA) where: Base-Base interactions energy: -197.525 where: short stacking energy: -82.949 Base-Backbone interact. energy: -0.422 local terms energy: -96.687711 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -274.202209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.202209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.363050 (E_RNA) where: Base-Base interactions energy: -166.961 where: short stacking energy: -81.507 Base-Backbone interact. energy: -0.082 local terms energy: -107.319785 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -22.468 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: 273 Temperature: 1.300000 Total energy: -278.569109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.569109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.003558 (E_RNA) where: Base-Base interactions energy: -166.017 where: short stacking energy: -80.967 Base-Backbone interact. energy: -1.437 local terms energy: -111.549874 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -21.658 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -266.396190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.396190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.692918 (E_RNA) where: Base-Base interactions energy: -169.120 where: short stacking energy: -73.443 Base-Backbone interact. energy: 1.430 local terms energy: -99.002789 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -17.237 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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -441.843845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.843845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.000610 (E_RNA) where: Base-Base interactions energy: -298.522 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.115 local terms energy: -143.363671 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -41.068 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -453.890195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.890195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.048108 (E_RNA) where: Base-Base interactions energy: -307.826 where: short stacking energy: -134.338 Base-Backbone interact. energy: 0.229 local terms energy: -146.450906 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -38.378 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -413.088829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.088829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.243158 (E_RNA) where: Base-Base interactions energy: -277.392 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.078 local terms energy: -135.772906 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -419.555125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.555125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.592027 (E_RNA) where: Base-Base interactions energy: -277.697 where: short stacking energy: -123.988 Base-Backbone interact. energy: -0.011 local terms energy: -141.884461 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -369.859892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.859892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.941017 (E_RNA) where: Base-Base interactions energy: -238.605 where: short stacking energy: -101.309 Base-Backbone interact. energy: 0.271 local terms energy: -131.607047 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -28.615 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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -297.928794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.928794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.134801 (E_RNA) where: Base-Base interactions energy: -187.363 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.297 local terms energy: -110.475368 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -281.757278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.757278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.913980 (E_RNA) where: Base-Base interactions energy: -174.335 where: short stacking energy: -85.569 Base-Backbone interact. energy: 0.204 local terms energy: -107.783245 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -21.692 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -315.412821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.412821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.473524 (E_RNA) where: Base-Base interactions energy: -208.867 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.474 local terms energy: -106.132578 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -267.627321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.627321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.660410 (E_RNA) where: Base-Base interactions energy: -158.910 where: short stacking energy: -72.630 Base-Backbone interact. energy: -0.302 local terms energy: -108.448955 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -250.659985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.659985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.038318 (E_RNA) where: Base-Base interactions energy: -160.836 where: short stacking energy: -60.247 Base-Backbone interact. energy: 2.416 local terms energy: -92.618818 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -16.626 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -444.737142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.737142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.979116 (E_RNA) where: Base-Base interactions energy: -299.439 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.019 local terms energy: -145.520292 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -39.602 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -429.097509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.097509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.309575 (E_RNA) where: Base-Base interactions energy: -281.575 where: short stacking energy: -126.279 Base-Backbone interact. energy: -0.127 local terms energy: -147.607501 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -439.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.317459 (E_RNA) where: Base-Base interactions energy: -291.631 where: short stacking energy: -133.762 Base-Backbone interact. energy: -0.013 local terms energy: -147.673793 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -40.823 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -427.789191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.789191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.205973 (E_RNA) where: Base-Base interactions energy: -289.404 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.054 local terms energy: -138.748307 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -394.399912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.673231 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.023 local terms energy: -135.230755 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -297.000780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.000780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.103485 (E_RNA) where: Base-Base interactions energy: -172.417 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.166 local terms energy: -124.521206 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -287.612465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.612465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.825334 (E_RNA) where: Base-Base interactions energy: -174.481 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.476 local terms energy: -112.868116 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -302.293389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.293389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.573730 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.198 local terms energy: -118.926754 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -24.498 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -242.318250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.318250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.471353 (E_RNA) where: Base-Base interactions energy: -149.013 where: short stacking energy: -70.147 Base-Backbone interact. energy: -0.131 local terms energy: -93.327082 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -17.667 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: 275 Temperature: 1.350000 Total energy: -238.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.194585 (E_RNA) where: Base-Base interactions energy: -139.942 where: short stacking energy: -57.515 Base-Backbone interact. energy: -1.758 local terms energy: -96.494146 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -447.249194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.249194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.251149 (E_RNA) where: Base-Base interactions energy: -307.175 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.195 local terms energy: -139.881270 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -40.415 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: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -444.139553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.139553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.215415 (E_RNA) where: Base-Base interactions energy: -299.716 where: short stacking energy: -131.619 Base-Backbone interact. energy: 1.112 local terms energy: -145.611550 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -42.092 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: 276 Temperature: 1.000000 Total energy: -419.501186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.501186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.822985 (E_RNA) where: Base-Base interactions energy: -286.298 where: short stacking energy: -126.842 Base-Backbone interact. energy: 1.829 local terms energy: -135.353424 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -40.267 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -435.547913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.547913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.652558 (E_RNA) where: Base-Base interactions energy: -296.747 where: short stacking energy: -128.818 Base-Backbone interact. energy: 0.728 local terms energy: -139.633202 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -396.438554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.438554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.621835 (E_RNA) where: Base-Base interactions energy: -261.446 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.102 local terms energy: -135.074458 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -36.514 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -286.401108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.401108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.566359 (E_RNA) where: Base-Base interactions energy: -171.306 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.181 local terms energy: -115.079172 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -291.580334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.580334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.760203 (E_RNA) where: Base-Base interactions energy: -187.868 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.261 local terms energy: -103.631334 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -270.777238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.777238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.151891 (E_RNA) where: Base-Base interactions energy: -163.672 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.332 local terms energy: -107.147815 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -269.870116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.870116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.887797 (E_RNA) where: Base-Base interactions energy: -164.382 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.978 local terms energy: -104.527517 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -242.229853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.229853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.271382 (E_RNA) where: Base-Base interactions energy: -146.335 where: short stacking energy: -60.965 Base-Backbone interact. energy: -0.475 local terms energy: -95.461196 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -11.450 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -455.738827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.738827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820986 (E_RNA) where: Base-Base interactions energy: -308.518 where: short stacking energy: -131.251 Base-Backbone interact. energy: 0.469 local terms energy: -147.772063 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -39.916 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -434.514785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.514785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.589487 (E_RNA) where: Base-Base interactions energy: -294.683 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.019 local terms energy: -139.887968 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -435.714542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.714542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.952067 (E_RNA) where: Base-Base interactions energy: -300.692 where: short stacking energy: -126.294 Base-Backbone interact. energy: -0.125 local terms energy: -135.135017 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -37.591 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: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -410.430152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.430152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.534069 (E_RNA) where: Base-Base interactions energy: -273.629 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.206 local terms energy: -136.699413 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -390.809407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.809407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.934973 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -112.308 Base-Backbone interact. energy: 0.353 local terms energy: -129.962823 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -283.728645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.728645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.814132 (E_RNA) where: Base-Base interactions energy: -168.271 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.195 local terms energy: -115.348750 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -21.374 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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -280.804633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.804633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817494 (E_RNA) where: Base-Base interactions energy: -170.199 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.066 local terms energy: -110.552373 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -275.622602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.622602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.776148 (E_RNA) where: Base-Base interactions energy: -169.569 where: short stacking energy: -65.736 Base-Backbone interact. energy: -2.111 local terms energy: -104.096337 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -17.369 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -267.383691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.383691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.646267 (E_RNA) where: Base-Base interactions energy: -167.342 where: short stacking energy: -90.717 Base-Backbone interact. energy: 1.871 local terms energy: -102.175285 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -244.882261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.882261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.219495 (E_RNA) where: Base-Base interactions energy: -158.160 where: short stacking energy: -68.236 Base-Backbone interact. energy: -0.270 local terms energy: -86.789832 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -434.614314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.614314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.760692 (E_RNA) where: Base-Base interactions energy: -290.652 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.107 local terms energy: -144.002404 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -433.979432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.979432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.048437 (E_RNA) where: Base-Base interactions energy: -287.246 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.116 local terms energy: -146.686431 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -428.722209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.722209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.732943 (E_RNA) where: Base-Base interactions energy: -288.949 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.038 local terms energy: -139.745557 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -422.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.317175 (E_RNA) where: Base-Base interactions energy: -290.940 where: short stacking energy: -130.248 Base-Backbone interact. energy: -1.275 local terms energy: -130.102126 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -37.664 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: 278 Temperature: 1.100000 Total energy: -406.857697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.857697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.264979 (E_RNA) where: Base-Base interactions energy: -275.386 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.737 local terms energy: -131.141981 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -290.715215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.715215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.750156 (E_RNA) where: Base-Base interactions energy: -169.217 where: short stacking energy: -79.858 Base-Backbone interact. energy: 0.087 local terms energy: -121.619617 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -281.748126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.748126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.833053 (E_RNA) where: Base-Base interactions energy: -175.586 where: short stacking energy: -88.363 Base-Backbone interact. energy: 1.541 local terms energy: -107.788067 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -288.139706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.139706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.412131 (E_RNA) where: Base-Base interactions energy: -169.946 where: short stacking energy: -85.063 Base-Backbone interact. energy: 0.393 local terms energy: -118.859074 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -24.922 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: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -286.711010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.711010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.838981 (E_RNA) where: Base-Base interactions energy: -172.756 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.186 local terms energy: -113.897152 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -218.870180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.870180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.655833 (E_RNA) where: Base-Base interactions energy: -132.562 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.273 local terms energy: -86.820385 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -8.261 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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -447.756894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.756894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.814004 (E_RNA) where: Base-Base interactions energy: -305.399 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.227 local terms energy: -142.188594 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -444.439176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.439176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.858731 (E_RNA) where: Base-Base interactions energy: -297.591 where: short stacking energy: -132.137 Base-Backbone interact. energy: 0.243 local terms energy: -147.510711 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -438.330111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.330111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.488065 (E_RNA) where: Base-Base interactions energy: -293.531 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.232 local terms energy: -144.724764 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -41.585 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -411.140326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.140326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.469449 (E_RNA) where: Base-Base interactions energy: -270.054 where: short stacking energy: -128.122 Base-Backbone interact. energy: -0.067 local terms energy: -141.349162 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -381.064311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.064311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.168937 (E_RNA) where: Base-Base interactions energy: -257.285 where: short stacking energy: -107.594 Base-Backbone interact. energy: -0.069 local terms energy: -123.814837 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -35.932 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -279.789177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.789177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.145048 (E_RNA) where: Base-Base interactions energy: -161.947 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.217 local terms energy: -117.980723 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -282.468000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.468000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.030946 (E_RNA) where: Base-Base interactions energy: -178.427 where: short stacking energy: -95.392 Base-Backbone interact. energy: -0.172 local terms energy: -104.432102 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -278.385892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.385892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.419699 (E_RNA) where: Base-Base interactions energy: -172.214 where: short stacking energy: -93.017 Base-Backbone interact. energy: 0.844 local terms energy: -107.049529 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -24.691 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -278.175486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.175486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.443549 (E_RNA) where: Base-Base interactions energy: -174.938 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.245 local terms energy: -103.260429 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -243.561626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.561626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.662789 (E_RNA) where: Base-Base interactions energy: -147.475 where: short stacking energy: -61.896 Base-Backbone interact. energy: -0.505 local terms energy: -95.683278 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -448.854260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.854260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.913345 (E_RNA) where: Base-Base interactions energy: -306.880 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.003 local terms energy: -142.030349 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -444.573027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.573027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.638701 (E_RNA) where: Base-Base interactions energy: -303.390 where: short stacking energy: -130.029 Base-Backbone interact. energy: -0.050 local terms energy: -141.198439 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -39.547 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: 280 Temperature: 1.000000 Total energy: -421.695708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.695708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.741910 (E_RNA) where: Base-Base interactions energy: -287.076 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.150 local terms energy: -134.515102 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -39.082 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -421.738559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.738559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.096066 (E_RNA) where: Base-Base interactions energy: -283.878 where: short stacking energy: -118.695 Base-Backbone interact. energy: -0.117 local terms energy: -138.101393 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -396.808404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.808404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.428423 (E_RNA) where: Base-Base interactions energy: -271.964 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.813 local terms energy: -124.651779 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -33.672 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -293.570261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.930538 (E_RNA) where: Base-Base interactions energy: -167.247 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.292 local terms energy: -126.391923 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -300.915225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.915225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.076573 (E_RNA) where: Base-Base interactions energy: -191.468 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.177 local terms energy: -109.431346 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -24.090 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: 280 Temperature: 1.250000 Total energy: -285.404037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.404037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.597493 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -85.875 Base-Backbone interact. energy: 0.762 local terms energy: -116.964738 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -20.661 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -263.304820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.304820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.654742 (E_RNA) where: Base-Base interactions energy: -170.535 where: short stacking energy: -86.986 Base-Backbone interact. energy: -0.317 local terms energy: -92.802410 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -20.048 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -259.955415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.955415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.049660 (E_RNA) where: Base-Base interactions energy: -165.987 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.688 local terms energy: -93.374839 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -450.275489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.275489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.454196 (E_RNA) where: Base-Base interactions energy: -306.493 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.084 local terms energy: -143.877389 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -43.725 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: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -437.631354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.631354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.963641 (E_RNA) where: Base-Base interactions energy: -293.710 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.625 local terms energy: -143.629059 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -427.632538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.632538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.844783 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -124.856 Base-Backbone interact. energy: -0.355 local terms energy: -143.793317 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -426.885812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.885812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.960118 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.103 local terms energy: -136.446826 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -376.267688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.267688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.406584 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -120.100 Base-Backbone interact. energy: 5.787 local terms energy: -126.755347 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -280.407256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.407256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.032472 (E_RNA) where: Base-Base interactions energy: -175.737 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.311 local terms energy: -104.984108 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -15.087 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: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -284.853600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.853600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.918174 (E_RNA) where: Base-Base interactions energy: -166.853 where: short stacking energy: -73.335 Base-Backbone interact. energy: -0.058 local terms energy: -118.006811 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -24.641 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: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -277.060783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.060783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.134381 (E_RNA) where: Base-Base interactions energy: -178.792 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.161 local terms energy: -98.180911 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -23.744 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -252.269227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.269227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.297185 (E_RNA) where: Base-Base interactions energy: -148.670 where: short stacking energy: -65.059 Base-Backbone interact. energy: 0.781 local terms energy: -104.408653 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -14.963 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: 281 Temperature: 1.350000 Total energy: -276.163221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.163221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.353405 (E_RNA) where: Base-Base interactions energy: -164.425 where: short stacking energy: -70.298 Base-Backbone interact. energy: -0.479 local terms energy: -111.449804 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -20.219 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -456.530073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.530073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.659309 (E_RNA) where: Base-Base interactions energy: -308.704 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.072 local terms energy: -147.883953 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -39.473 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: 282 Temperature: 0.950000 Total energy: -443.599454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.599454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.685334 (E_RNA) where: Base-Base interactions energy: -293.500 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.041 local terms energy: -150.144821 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -423.782878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.782878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.785185 (E_RNA) where: Base-Base interactions energy: -280.809 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.013 local terms energy: -142.963064 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -423.465152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.465152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.483092 (E_RNA) where: Base-Base interactions energy: -293.220 where: short stacking energy: -134.466 Base-Backbone interact. energy: -0.498 local terms energy: -129.765290 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -382.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.219392 (E_RNA) where: Base-Base interactions energy: -259.380 where: short stacking energy: -111.830 Base-Backbone interact. energy: 0.507 local terms energy: -123.346456 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -304.463839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.463839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.610515 (E_RNA) where: Base-Base interactions energy: -188.630 where: short stacking energy: -94.509 Base-Backbone interact. energy: 2.203 local terms energy: -118.184151 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -26.429 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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -278.355332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.355332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.590054 (E_RNA) where: Base-Base interactions energy: -163.401 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.149 local terms energy: -115.039634 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -26.728 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: 282 Temperature: 1.250000 Total energy: -271.063770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.063770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.148620 (E_RNA) where: Base-Base interactions energy: -169.480 where: short stacking energy: -74.113 Base-Backbone interact. energy: -0.142 local terms energy: -101.526719 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -15.586 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: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -260.294717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.294717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.375754 (E_RNA) where: Base-Base interactions energy: -158.991 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.291 local terms energy: -101.094535 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -18.915 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: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -269.255939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.255939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.424096 (E_RNA) where: Base-Base interactions energy: -172.304 where: short stacking energy: -74.430 Base-Backbone interact. energy: 0.583 local terms energy: -97.702965 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -445.891479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.891479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.316349 (E_RNA) where: Base-Base interactions energy: -304.444 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.622 local terms energy: -141.249860 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -429.723807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.723807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.995668 (E_RNA) where: Base-Base interactions energy: -288.474 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.073 local terms energy: -141.449158 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -423.837800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.837800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.897639 (E_RNA) where: Base-Base interactions energy: -288.263 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.044 local terms energy: -135.590486 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -427.965307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.965307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.186228 (E_RNA) where: Base-Base interactions energy: -281.116 where: short stacking energy: -129.084 Base-Backbone interact. energy: -0.368 local terms energy: -146.701732 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -382.734549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.734549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.943097 (E_RNA) where: Base-Base interactions energy: -254.613 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.124 local terms energy: -128.205661 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -34.933 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -305.536715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.536715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.065044 (E_RNA) where: Base-Base interactions energy: -200.215 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.136 local terms energy: -105.714162 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -268.496030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.496030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.571352 (E_RNA) where: Base-Base interactions energy: -167.256 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.129 local terms energy: -101.186092 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -274.169557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.169557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.221321 (E_RNA) where: Base-Base interactions energy: -165.053 where: short stacking energy: -74.334 Base-Backbone interact. energy: -0.175 local terms energy: -108.993028 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -23.991 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: 283 Temperature: 1.300000 Total energy: -269.341440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.341440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.682029 (E_RNA) where: Base-Base interactions energy: -165.155 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.521 local terms energy: -104.005691 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -257.720808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.720808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.834683 (E_RNA) where: Base-Base interactions energy: -157.338 where: short stacking energy: -66.907 Base-Backbone interact. energy: -1.465 local terms energy: -99.031810 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -444.572809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.572809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.581661 (E_RNA) where: Base-Base interactions energy: -293.300 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.875 local terms energy: -150.406566 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -41.611 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -431.211815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.211815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.288662 (E_RNA) where: Base-Base interactions energy: -292.283 where: short stacking energy: -133.637 Base-Backbone interact. energy: 0.916 local terms energy: -139.922185 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -41.815 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -433.402195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.402195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.547827 (E_RNA) where: Base-Base interactions energy: -285.103 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.077 local terms energy: -148.367945 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -405.146565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.146565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.391759 (E_RNA) where: Base-Base interactions energy: -275.201 where: short stacking energy: -121.211 Base-Backbone interact. energy: -0.106 local terms energy: -130.084996 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -384.484068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.484068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.760876 (E_RNA) where: Base-Base interactions energy: -246.283 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.019 local terms energy: -138.458523 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -280.143920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.143920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.393251 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -84.386 Base-Backbone interact. energy: -0.225 local terms energy: -110.672045 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -292.803867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.803867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.947194 (E_RNA) where: Base-Base interactions energy: -168.285 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.103 local terms energy: -124.558942 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -267.459232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.459232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.645549 (E_RNA) where: Base-Base interactions energy: -161.842 where: short stacking energy: -78.799 Base-Backbone interact. energy: -1.473 local terms energy: -104.330722 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -22.332 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: 284 Temperature: 1.300000 Total energy: -280.373378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.373378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.467443 (E_RNA) where: Base-Base interactions energy: -175.665 where: short stacking energy: -87.933 Base-Backbone interact. energy: -0.595 local terms energy: -104.207124 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -266.043624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.043624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.189604 (E_RNA) where: Base-Base interactions energy: -154.881 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.907 local terms energy: -110.401750 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -24.585 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -446.947913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.947913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.054648 (E_RNA) where: Base-Base interactions energy: -303.649 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.003 local terms energy: -143.402713 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -431.238578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.238578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.303708 (E_RNA) where: Base-Base interactions energy: -290.189 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.085 local terms energy: -141.029316 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -430.986784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.986784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.055568 (E_RNA) where: Base-Base interactions energy: -290.649 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.009 local terms energy: -140.396950 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -42.716 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -407.493053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.493053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.582962 (E_RNA) where: Base-Base interactions energy: -276.178 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.125 local terms energy: -131.279985 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -33.211 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -381.934673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.934673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.007057 (E_RNA) where: Base-Base interactions energy: -250.708 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.261 local terms energy: -131.037972 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -288.076293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.076293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.196185 (E_RNA) where: Base-Base interactions energy: -169.437 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.161 local terms energy: -118.598003 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -27.661 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -277.595926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.595926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.815398 (E_RNA) where: Base-Base interactions energy: -167.592 where: short stacking energy: -78.346 Base-Backbone interact. energy: -1.076 local terms energy: -109.147444 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -16.406 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -273.295373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.295373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.458994 (E_RNA) where: Base-Base interactions energy: -175.823 where: short stacking energy: -91.199 Base-Backbone interact. energy: 1.347 local terms energy: -98.982613 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -18.179 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -261.341309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.341309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.572651 (E_RNA) where: Base-Base interactions energy: -140.729 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.341 local terms energy: -120.502029 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -260.065826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.065826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.353629 (E_RNA) where: Base-Base interactions energy: -157.531 where: short stacking energy: -74.180 Base-Backbone interact. energy: -0.018 local terms energy: -102.804175 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -15.702 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -456.936329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.936329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.012287 (E_RNA) where: Base-Base interactions energy: -304.897 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.007 local terms energy: -152.108636 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -427.758948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.758948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.967973 (E_RNA) where: Base-Base interactions energy: -278.120 where: short stacking energy: -125.917 Base-Backbone interact. energy: -0.107 local terms energy: -149.741849 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -405.047635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.047635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.181838 (E_RNA) where: Base-Base interactions energy: -268.736 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.402 local terms energy: -136.044193 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -36.195 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: 286 Temperature: 1.050000 Total energy: -420.973313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.973313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.035916 (E_RNA) where: Base-Base interactions energy: -281.756 where: short stacking energy: -132.961 Base-Backbone interact. energy: -0.102 local terms energy: -139.177322 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -40.115 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: 286 Temperature: 1.100000 Total energy: -376.012832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.012832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.122312 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -97.782 Base-Backbone interact. energy: -1.247 local terms energy: -137.607017 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -304.829911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.829911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.857441 (E_RNA) where: Base-Base interactions energy: -176.351 where: short stacking energy: -92.325 Base-Backbone interact. energy: -1.138 local terms energy: -127.368384 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -34.930 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -275.237169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.237169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.460891 (E_RNA) where: Base-Base interactions energy: -171.806 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.036 local terms energy: -103.618301 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -273.070836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.070836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261168 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -70.878 Base-Backbone interact. energy: -0.704 local terms energy: -103.889589 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -17.998 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -268.748617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.748617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.139102 (E_RNA) where: Base-Base interactions energy: -151.149 where: short stacking energy: -81.478 Base-Backbone interact. energy: 2.189 local terms energy: -120.178936 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -271.116523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.116523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.281153 (E_RNA) where: Base-Base interactions energy: -170.450 where: short stacking energy: -88.344 Base-Backbone interact. energy: 0.744 local terms energy: -101.575183 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -23.636 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -446.159465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.159465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.476581 (E_RNA) where: Base-Base interactions energy: -295.099 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.001 local terms energy: -151.377466 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -431.944531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.944531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.161908 (E_RNA) where: Base-Base interactions energy: -279.056 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.307 local terms energy: -152.798489 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -409.490256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.490256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.491456 (E_RNA) where: Base-Base interactions energy: -271.603 where: short stacking energy: -115.534 Base-Backbone interact. energy: 0.710 local terms energy: -138.598724 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -418.730028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.730028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.027043 (E_RNA) where: Base-Base interactions energy: -291.534 where: short stacking energy: -136.751 Base-Backbone interact. energy: -0.004 local terms energy: -127.488947 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -39.632 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -370.366783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.366783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.603989 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.805 local terms energy: -122.084376 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -36.740 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -300.156086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.156086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.610084 (E_RNA) where: Base-Base interactions energy: -176.083 where: short stacking energy: -94.705 Base-Backbone interact. energy: 1.506 local terms energy: -126.032972 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -27.697 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -298.263739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.263739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.394085 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -99.129 Base-Backbone interact. energy: -0.056 local terms energy: -116.079854 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -28.299 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -278.896278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.896278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.209066 (E_RNA) where: Base-Base interactions energy: -161.277 where: short stacking energy: -77.970 Base-Backbone interact. energy: -0.132 local terms energy: -117.800392 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -256.916252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.916252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.281007 (E_RNA) where: Base-Base interactions energy: -149.173 where: short stacking energy: -78.801 Base-Backbone interact. energy: -0.273 local terms energy: -107.835121 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -270.278236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.278236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.074826 (E_RNA) where: Base-Base interactions energy: -161.062 where: short stacking energy: -77.966 Base-Backbone interact. energy: -0.294 local terms energy: -109.718753 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -446.743235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.743235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.946549 (E_RNA) where: Base-Base interactions energy: -291.330 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.003 local terms energy: -155.613311 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -46.133 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -438.559891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.559891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.683009 (E_RNA) where: Base-Base interactions energy: -295.588 where: short stacking energy: -129.781 Base-Backbone interact. energy: -0.013 local terms energy: -143.082655 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -43.751 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -423.844184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.844184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.011477 (E_RNA) where: Base-Base interactions energy: -288.236 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.684 local terms energy: -135.090676 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -405.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.680695 (E_RNA) where: Base-Base interactions energy: -279.246 where: short stacking energy: -120.934 Base-Backbone interact. energy: 0.359 local terms energy: -126.793747 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -365.444223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.444223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.648653 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.351 local terms energy: -126.140683 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -30.644 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -282.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.412375 (E_RNA) where: Base-Base interactions energy: -170.543 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.190 local terms energy: -111.679944 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -289.313628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.313628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.613491 (E_RNA) where: Base-Base interactions energy: -168.157 where: short stacking energy: -85.111 Base-Backbone interact. energy: -0.228 local terms energy: -121.228477 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -31.536 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -296.907734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.907734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.037456 (E_RNA) where: Base-Base interactions energy: -183.474 where: short stacking energy: -90.585 Base-Backbone interact. energy: -0.570 local terms energy: -112.993723 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -26.438 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -262.796995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.796995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.098764 (E_RNA) where: Base-Base interactions energy: -163.282 where: short stacking energy: -76.949 Base-Backbone interact. energy: -0.183 local terms energy: -99.633704 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -20.441 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -260.060008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.085299 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -69.677 Base-Backbone interact. energy: -0.138 local terms energy: -109.135819 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -20.348 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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -449.176297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298772 (E_RNA) where: Base-Base interactions energy: -299.290 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.072 local terms energy: -149.936503 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -444.504656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.504656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.716209 (E_RNA) where: Base-Base interactions energy: -297.842 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.635 local terms energy: -146.238734 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -431.570472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.570472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.872000 (E_RNA) where: Base-Base interactions energy: -291.650 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.006 local terms energy: -140.216088 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -412.128524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.128524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.236730 (E_RNA) where: Base-Base interactions energy: -281.550 where: short stacking energy: -118.798 Base-Backbone interact. energy: -1.445 local terms energy: -129.241183 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -36.440 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -374.570709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.813060 (E_RNA) where: Base-Base interactions energy: -250.746 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.345 local terms energy: -123.722804 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -285.115552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.115552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.596415 (E_RNA) where: Base-Base interactions energy: -184.376 where: short stacking energy: -80.064 Base-Backbone interact. energy: -0.947 local terms energy: -100.273629 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -22.197 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -307.063518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.063518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.475916 (E_RNA) where: Base-Base interactions energy: -178.144 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.171 local terms energy: -129.160655 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -29.577 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -271.065825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.065825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.462401 (E_RNA) where: Base-Base interactions energy: -162.576 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.184 local terms energy: -108.702113 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -273.031307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.031307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.394940 (E_RNA) where: Base-Base interactions energy: -154.252 where: short stacking energy: -69.128 Base-Backbone interact. energy: -0.124 local terms energy: -119.019458 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -271.526625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.526625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.584794 (E_RNA) where: Base-Base interactions energy: -170.533 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.481 local terms energy: -100.571510 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -445.359887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.359887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.483157 (E_RNA) where: Base-Base interactions energy: -302.134 where: short stacking energy: -125.736 Base-Backbone interact. energy: -0.091 local terms energy: -143.257967 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -41.929 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -430.017546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.017546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.050639 (E_RNA) where: Base-Base interactions energy: -294.108 where: short stacking energy: -132.012 Base-Backbone interact. energy: -0.284 local terms energy: -135.658417 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -428.313002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.313002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.733398 (E_RNA) where: Base-Base interactions energy: -289.320 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.490 local terms energy: -138.923689 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -417.671566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.703813 (E_RNA) where: Base-Base interactions energy: -285.926 where: short stacking energy: -121.531 Base-Backbone interact. energy: -0.037 local terms energy: -131.740263 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -35.129 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -366.423320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.423320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.543476 (E_RNA) where: Base-Base interactions energy: -233.203 where: short stacking energy: -108.981 Base-Backbone interact. energy: -0.159 local terms energy: -133.182074 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -324.289745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.289745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.348375 (E_RNA) where: Base-Base interactions energy: -202.159 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.311 local terms energy: -121.878423 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -285.121473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.121473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.496261 (E_RNA) where: Base-Base interactions energy: -164.314 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.267 local terms energy: -120.915728 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -270.835794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.835794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.903673 (E_RNA) where: Base-Base interactions energy: -155.045 where: short stacking energy: -70.251 Base-Backbone interact. energy: -0.264 local terms energy: -115.594111 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -18.003 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: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -269.387614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.387614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.404382 (E_RNA) where: Base-Base interactions energy: -170.354 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.684 local terms energy: -98.365791 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -262.130379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.130379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.227114 (E_RNA) where: Base-Base interactions energy: -157.198 where: short stacking energy: -73.739 Base-Backbone interact. energy: 2.615 local terms energy: -107.644084 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -20.945 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -437.324061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.324061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.834951 (E_RNA) where: Base-Base interactions energy: -296.379 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.343 local terms energy: -141.113086 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -432.694855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.694855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.839092 (E_RNA) where: Base-Base interactions energy: -294.396 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.394 local terms energy: -138.048596 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -423.709067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.709067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.719850 (E_RNA) where: Base-Base interactions energy: -283.345 where: short stacking energy: -123.555 Base-Backbone interact. energy: -0.051 local terms energy: -140.323957 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -421.672003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.672003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.987169 (E_RNA) where: Base-Base interactions energy: -277.098 where: short stacking energy: -127.123 Base-Backbone interact. energy: -0.021 local terms energy: -144.868148 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -390.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.942817 (E_RNA) where: Base-Base interactions energy: -263.053 where: short stacking energy: -107.921 Base-Backbone interact. energy: -0.235 local terms energy: -127.653917 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -33.719 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -297.683951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.683951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.979851 (E_RNA) where: Base-Base interactions energy: -181.057 where: short stacking energy: -90.702 Base-Backbone interact. energy: -0.193 local terms energy: -116.729014 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -281.170716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.170716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.662277 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -87.381 Base-Backbone interact. energy: 2.393 local terms energy: -113.734368 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -25.879 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -271.762250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.887753 (E_RNA) where: Base-Base interactions energy: -166.801 where: short stacking energy: -80.718 Base-Backbone interact. energy: 0.326 local terms energy: -105.412424 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -271.958933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.958933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.072980 (E_RNA) where: Base-Base interactions energy: -157.002 where: short stacking energy: -72.009 Base-Backbone interact. energy: -0.035 local terms energy: -115.035625 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -258.307315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.307315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.639709 (E_RNA) where: Base-Base interactions energy: -155.512 where: short stacking energy: -73.821 Base-Backbone interact. energy: -0.165 local terms energy: -102.963312 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -445.057159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.057159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.190695 (E_RNA) where: Base-Base interactions energy: -303.769 where: short stacking energy: -128.836 Base-Backbone interact. energy: -0.066 local terms energy: -141.355199 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -434.210896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.210896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.358436 (E_RNA) where: Base-Base interactions energy: -291.122 where: short stacking energy: -114.833 Base-Backbone interact. energy: -0.077 local terms energy: -143.160060 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -41.401 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -425.029604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.029604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.208249 (E_RNA) where: Base-Base interactions energy: -280.850 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.045 local terms energy: -144.313564 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -418.804220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.804220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.851014 (E_RNA) where: Base-Base interactions energy: -275.025 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.917 local terms energy: -142.909033 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -377.518554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556542 (E_RNA) where: Base-Base interactions energy: -256.142 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.070 local terms energy: -121.344339 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -307.317735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.317735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.598573 (E_RNA) where: Base-Base interactions energy: -185.117 where: short stacking energy: -91.116 Base-Backbone interact. energy: -0.299 local terms energy: -122.182159 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -297.625325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.625325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.690252 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -100.270 Base-Backbone interact. energy: 0.057 local terms energy: -106.475204 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -294.584534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.584534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.661358 (E_RNA) where: Base-Base interactions energy: -187.528 where: short stacking energy: -98.569 Base-Backbone interact. energy: 0.955 local terms energy: -108.088148 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -255.160051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.160051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.226918 (E_RNA) where: Base-Base interactions energy: -145.988 where: short stacking energy: -61.555 Base-Backbone interact. energy: -0.471 local terms energy: -108.767101 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -263.407754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.407754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.703490 (E_RNA) where: Base-Base interactions energy: -153.849 where: short stacking energy: -65.892 Base-Backbone interact. energy: 1.777 local terms energy: -111.632368 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -15.558 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: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -450.500341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.500341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.559089 (E_RNA) where: Base-Base interactions energy: -304.665 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.311 local terms energy: -145.583103 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -45.028 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -432.178194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.178194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.208266 (E_RNA) where: Base-Base interactions energy: -286.163 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.006 local terms energy: -146.039269 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -44.671 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: 293 Temperature: 1.000000 Total energy: -426.168819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.168819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.476496 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -124.843 Base-Backbone interact. energy: -0.593 local terms energy: -143.447492 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -41.441 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -423.190974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.190974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.306281 (E_RNA) where: Base-Base interactions energy: -293.406 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.204 local terms energy: -129.696364 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -38.037 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -352.492646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.492646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.654052 (E_RNA) where: Base-Base interactions energy: -235.441 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.325 local terms energy: -116.888558 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -290.436442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.436442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.556762 (E_RNA) where: Base-Base interactions energy: -172.881 where: short stacking energy: -88.035 Base-Backbone interact. energy: 0.098 local terms energy: -117.773946 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -19.347 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -294.791568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.791568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.954621 (E_RNA) where: Base-Base interactions energy: -176.550 where: short stacking energy: -81.677 Base-Backbone interact. energy: -0.141 local terms energy: -118.263729 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -278.740556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.740556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.775812 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -78.693 Base-Backbone interact. energy: 0.123 local terms energy: -114.397859 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -266.294133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.294133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353821 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.283 local terms energy: -98.862748 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -254.851632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.851632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.920034 (E_RNA) where: Base-Base interactions energy: -157.664 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.366 local terms energy: -96.890230 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -441.385485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.385485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.452199 (E_RNA) where: Base-Base interactions energy: -291.106 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.026 local terms energy: -150.320409 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -43.185 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -407.753631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.753631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.843868 (E_RNA) where: Base-Base interactions energy: -269.702 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.243 local terms energy: -137.898415 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -35.024 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: 294 Temperature: 1.000000 Total energy: -421.667638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.667638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.686596 (E_RNA) where: Base-Base interactions energy: -287.333 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.043 local terms energy: -134.309858 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -409.521207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.521207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.573567 (E_RNA) where: Base-Base interactions energy: -276.603 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.201 local terms energy: -132.769012 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -349.325269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.325269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.839476 (E_RNA) where: Base-Base interactions energy: -232.071 where: short stacking energy: -98.894 Base-Backbone interact. energy: -0.042 local terms energy: -117.726709 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -295.708703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.708703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.927525 (E_RNA) where: Base-Base interactions energy: -169.964 where: short stacking energy: -82.944 Base-Backbone interact. energy: -0.199 local terms energy: -125.765306 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -287.844720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.844720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.852058 (E_RNA) where: Base-Base interactions energy: -176.165 where: short stacking energy: -84.886 Base-Backbone interact. energy: -0.313 local terms energy: -111.373800 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -21.094 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -276.137965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.137965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.252512 (E_RNA) where: Base-Base interactions energy: -159.898 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.142 local terms energy: -116.212520 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -23.665 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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -263.713174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.713174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.130981 (E_RNA) where: Base-Base interactions energy: -169.159 where: short stacking energy: -76.204 Base-Backbone interact. energy: 1.214 local terms energy: -96.186335 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -16.096 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: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -257.116540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.116540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.290780 (E_RNA) where: Base-Base interactions energy: -159.618 where: short stacking energy: -83.682 Base-Backbone interact. energy: 5.872 local terms energy: -103.544055 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -440.819839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.819839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.022802 (E_RNA) where: Base-Base interactions energy: -291.757 where: short stacking energy: -130.963 Base-Backbone interact. energy: -0.007 local terms energy: -149.259520 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -42.476 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: 295 Temperature: 0.950000 Total energy: -433.589267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.589267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.589267 (E_RNA) where: Base-Base interactions energy: -292.743 where: short stacking energy: -132.156 Base-Backbone interact. energy: -0.290 local terms energy: -140.556971 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -42.141 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -414.863307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.863307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.925865 (E_RNA) where: Base-Base interactions energy: -276.115 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.228 local terms energy: -138.582893 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -381.985165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.347617 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.041 local terms energy: -133.409816 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -408.488849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.488849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.537969 (E_RNA) where: Base-Base interactions energy: -294.615 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.134 local terms energy: -113.789236 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -298.019702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.019702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.069200 (E_RNA) where: Base-Base interactions energy: -171.233 where: short stacking energy: -88.759 Base-Backbone interact. energy: 0.064 local terms energy: -126.900534 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -31.840 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -277.398416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.398416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.526672 (E_RNA) where: Base-Base interactions energy: -172.961 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.169 local terms energy: -104.396664 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -23.577 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: 295 Temperature: 1.250000 Total energy: -279.435120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.435120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.517397 (E_RNA) where: Base-Base interactions energy: -171.028 where: short stacking energy: -79.934 Base-Backbone interact. energy: -0.179 local terms energy: -108.310724 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -268.266347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.266347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.519133 (E_RNA) where: Base-Base interactions energy: -167.135 where: short stacking energy: -83.456 Base-Backbone interact. energy: -0.169 local terms energy: -101.215288 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -242.412304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.453791 (E_RNA) where: Base-Base interactions energy: -143.418 where: short stacking energy: -60.622 Base-Backbone interact. energy: 0.049 local terms energy: -99.083980 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -426.485650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.485650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.504394 (E_RNA) where: Base-Base interactions energy: -283.267 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.008 local terms energy: -143.229096 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -437.369793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.369793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.756530 (E_RNA) where: Base-Base interactions energy: -295.949 where: short stacking energy: -131.377 Base-Backbone interact. energy: -0.011 local terms energy: -141.796209 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -416.629936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.629936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.745268 (E_RNA) where: Base-Base interactions energy: -278.887 where: short stacking energy: -128.193 Base-Backbone interact. energy: -0.008 local terms energy: -137.850762 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.826 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: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -375.195899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.195899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.479851 (E_RNA) where: Base-Base interactions energy: -243.767 where: short stacking energy: -107.412 Base-Backbone interact. energy: -0.205 local terms energy: -131.507445 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -32.328 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -386.236077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.236077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.637872 (E_RNA) where: Base-Base interactions energy: -258.115 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.221 local terms energy: -128.302118 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -30.924 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: 296 Temperature: 1.150000 Total energy: -295.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.088151 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -77.657 Base-Backbone interact. energy: 1.080 local terms energy: -118.828313 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -275.525767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.525767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.546838 (E_RNA) where: Base-Base interactions energy: -171.017 where: short stacking energy: -86.682 Base-Backbone interact. energy: -0.391 local terms energy: -104.137968 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -263.155484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.155484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.255614 (E_RNA) where: Base-Base interactions energy: -150.977 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.021 local terms energy: -112.258529 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -273.251470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.251470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.509030 (E_RNA) where: Base-Base interactions energy: -155.167 where: short stacking energy: -74.524 Base-Backbone interact. energy: -0.112 local terms energy: -118.229670 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -20.275 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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -250.530137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.230446 (E_RNA) where: Base-Base interactions energy: -160.690 where: short stacking energy: -68.317 Base-Backbone interact. energy: -0.490 local terms energy: -90.049628 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -436.881934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.881934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.896139 (E_RNA) where: Base-Base interactions energy: -293.257 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.206 local terms energy: -143.433028 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -44.329 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -441.726119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.726119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.727944 (E_RNA) where: Base-Base interactions energy: -301.775 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.216 local terms energy: -139.736518 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -45.499 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -427.319574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.319574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.447461 (E_RNA) where: Base-Base interactions energy: -285.359 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.004 local terms energy: -142.084594 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -395.406385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.406385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.607368 (E_RNA) where: Base-Base interactions energy: -263.934 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.356 local terms energy: -131.316445 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -38.028 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -406.170159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.170159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.448120 (E_RNA) where: Base-Base interactions energy: -285.000 where: short stacking energy: -126.738 Base-Backbone interact. energy: -0.028 local terms energy: -121.420353 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -40.153 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -315.311074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.311074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.403459 (E_RNA) where: Base-Base interactions energy: -186.504 where: short stacking energy: -78.774 Base-Backbone interact. energy: 0.731 local terms energy: -129.630256 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -285.399236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.399236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.443247 (E_RNA) where: Base-Base interactions energy: -169.424 where: short stacking energy: -92.853 Base-Backbone interact. energy: -0.288 local terms energy: -115.732052 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -272.865420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.865420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.196131 (E_RNA) where: Base-Base interactions energy: -162.223 where: short stacking energy: -73.957 Base-Backbone interact. energy: -1.988 local terms energy: -108.984394 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -263.450674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.450674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.189926 (E_RNA) where: Base-Base interactions energy: -161.730 where: short stacking energy: -84.222 Base-Backbone interact. energy: -0.209 local terms energy: -102.250685 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -257.365384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.365384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.921987 (E_RNA) where: Base-Base interactions energy: -156.696 where: short stacking energy: -59.008 Base-Backbone interact. energy: -0.600 local terms energy: -100.626418 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -445.710727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.710727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.800995 (E_RNA) where: Base-Base interactions energy: -290.718 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.717 local terms energy: -154.365111 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -436.788709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.788709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.837188 (E_RNA) where: Base-Base interactions energy: -292.523 where: short stacking energy: -134.242 Base-Backbone interact. energy: 0.065 local terms energy: -144.379410 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -398.254109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.315689 (E_RNA) where: Base-Base interactions energy: -264.470 where: short stacking energy: -110.287 Base-Backbone interact. energy: -0.525 local terms energy: -133.320670 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -419.192653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.192653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.527886 (E_RNA) where: Base-Base interactions energy: -276.683 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.285 local terms energy: -142.559967 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -42.100 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: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -415.446635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.446635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.682548 (E_RNA) where: Base-Base interactions energy: -286.419 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.096 local terms energy: -129.167585 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -40.613 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -280.108470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.108470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.108470 (E_RNA) where: Base-Base interactions energy: -172.041 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.321 local terms energy: -107.746490 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -304.099249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.099249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.301703 (E_RNA) where: Base-Base interactions energy: -201.795 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.390 local terms energy: -102.117258 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -278.132179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.132179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.385506 (E_RNA) where: Base-Base interactions energy: -166.666 where: short stacking energy: -82.230 Base-Backbone interact. energy: -0.259 local terms energy: -111.460371 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -19.795 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -261.701263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.701263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.882762 (E_RNA) where: Base-Base interactions energy: -147.877 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.177 local terms energy: -113.828464 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -24.081 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -253.994408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.994408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.049133 (E_RNA) where: Base-Base interactions energy: -161.044 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.341 local terms energy: -92.664378 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -446.032576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.032576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.083356 (E_RNA) where: Base-Base interactions energy: -308.184 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.169 local terms energy: -137.730315 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -38.022 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: 299 Temperature: 0.950000 Total energy: -446.531473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.531473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.664084 (E_RNA) where: Base-Base interactions energy: -301.162 where: short stacking energy: -133.869 Base-Backbone interact. energy: -0.531 local terms energy: -144.970920 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -42.504 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -403.434054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.434054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.438182 (E_RNA) where: Base-Base interactions energy: -273.163 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.121 local terms energy: -130.154817 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -36.925 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -419.723821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.723821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.020389 (E_RNA) where: Base-Base interactions energy: -278.989 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.100 local terms energy: -140.931632 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -41.302 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -406.534763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.534763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.640754 (E_RNA) where: Base-Base interactions energy: -271.198 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.172 local terms energy: -135.270640 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -289.586221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.586221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.792100 (E_RNA) where: Base-Base interactions energy: -180.665 where: short stacking energy: -89.907 Base-Backbone interact. energy: -0.042 local terms energy: -109.085514 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -282.004559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.004559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.037172 (E_RNA) where: Base-Base interactions energy: -164.359 where: short stacking energy: -80.869 Base-Backbone interact. energy: -0.975 local terms energy: -116.702805 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -276.234931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.234931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.405967 (E_RNA) where: Base-Base interactions energy: -163.854 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.425 local terms energy: -112.127158 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -16.964 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -261.557482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.557482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.615888 (E_RNA) where: Base-Base interactions energy: -160.151 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.211 local terms energy: -101.253736 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -18.826 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -263.331402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.331402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.817288 (E_RNA) where: Base-Base interactions energy: -149.994 where: short stacking energy: -63.829 Base-Backbone interact. energy: -0.716 local terms energy: -113.107058 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -464.235982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.235982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.544349 (E_RNA) where: Base-Base interactions energy: -313.881 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.868 local terms energy: -149.795299 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.880 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -440.361344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.361344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.438557 (E_RNA) where: Base-Base interactions energy: -304.074 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.147 local terms energy: -136.218191 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -37.437 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -430.424946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.424946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.424946 (E_RNA) where: Base-Base interactions energy: -291.323 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.120 local terms energy: -138.981450 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -400.113498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.113498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.397788 (E_RNA) where: Base-Base interactions energy: -273.708 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.019 local terms energy: -126.671617 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -408.982886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.982886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.044756 (E_RNA) where: Base-Base interactions energy: -279.346 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.038 local terms energy: -129.660673 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -284.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.061641 (E_RNA) where: Base-Base interactions energy: -173.224 where: short stacking energy: -85.827 Base-Backbone interact. energy: 0.285 local terms energy: -112.122580 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -20.379 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -284.664851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.664851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.820144 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -88.939 Base-Backbone interact. energy: -0.334 local terms energy: -103.636036 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -17.241 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: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -282.057398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.057398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.437282 (E_RNA) where: Base-Base interactions energy: -170.022 where: short stacking energy: -82.317 Base-Backbone interact. energy: 0.211 local terms energy: -112.626231 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -259.279527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.279527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.752583 (E_RNA) where: Base-Base interactions energy: -169.315 where: short stacking energy: -66.030 Base-Backbone interact. energy: 0.523 local terms energy: -90.961278 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -7.432 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -256.643487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.643487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.933725 (E_RNA) where: Base-Base interactions energy: -164.416 where: short stacking energy: -81.372 Base-Backbone interact. energy: 1.059 local terms energy: -93.576223 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -13.945 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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -452.220257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.220257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.248306 (E_RNA) where: Base-Base interactions energy: -309.612 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.050 local terms energy: -142.586355 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -432.844547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.844547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.881246 (E_RNA) where: Base-Base interactions energy: -300.834 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.102 local terms energy: -131.944636 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -416.530459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.530459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852304 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.222 local terms energy: -145.496340 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -36.711 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -429.769552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.769552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.860810 (E_RNA) where: Base-Base interactions energy: -295.714 where: short stacking energy: -134.381 Base-Backbone interact. energy: 2.465 local terms energy: -136.612422 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -395.936664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.936664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961911 (E_RNA) where: Base-Base interactions energy: -268.774 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.100 local terms energy: -127.087553 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -298.601474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.601474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.902501 (E_RNA) where: Base-Base interactions energy: -186.159 where: short stacking energy: -96.575 Base-Backbone interact. energy: 2.183 local terms energy: -114.926304 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -292.440288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.440288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.746513 (E_RNA) where: Base-Base interactions energy: -174.762 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.393 local terms energy: -117.591266 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -21.224 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -278.913215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.913215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.975225 (E_RNA) where: Base-Base interactions energy: -176.392 where: short stacking energy: -85.943 Base-Backbone interact. energy: 0.692 local terms energy: -103.275906 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -251.710333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.710333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.864636 (E_RNA) where: Base-Base interactions energy: -152.543 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.783 local terms energy: -98.539236 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -14.424 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: 301 Temperature: 1.350000 Total energy: -248.314984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.314984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.350198 (E_RNA) where: Base-Base interactions energy: -166.217 where: short stacking energy: -81.324 Base-Backbone interact. energy: 2.316 local terms energy: -84.449896 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -445.764662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.764662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.842295 (E_RNA) where: Base-Base interactions energy: -297.853 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.006 local terms energy: -147.983251 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -44.218 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -439.099379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.099379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.163530 (E_RNA) where: Base-Base interactions energy: -299.181 where: short stacking energy: -127.616 Base-Backbone interact. energy: -0.011 local terms energy: -139.971462 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -43.363 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: 302 Temperature: 1.000000 Total energy: -422.564792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.564792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.639400 (E_RNA) where: Base-Base interactions energy: -277.150 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.492 local terms energy: -144.997446 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -415.375889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.375889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.400055 (E_RNA) where: Base-Base interactions energy: -270.314 where: short stacking energy: -118.075 Base-Backbone interact. energy: -0.228 local terms energy: -144.857932 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.450 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -385.761919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.761919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.912999 (E_RNA) where: Base-Base interactions energy: -261.467 where: short stacking energy: -123.364 Base-Backbone interact. energy: 0.717 local terms energy: -125.163683 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -34.051 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: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -308.244045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.244045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.460206 (E_RNA) where: Base-Base interactions energy: -182.915 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.112 local terms energy: -125.433566 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -22.183 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: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -319.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.499561 (E_RNA) where: Base-Base interactions energy: -198.365 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.757 local terms energy: -120.377505 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -283.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.374319 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.105 local terms energy: -104.660473 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -249.426086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.426086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.126087 (E_RNA) where: Base-Base interactions energy: -160.147 where: short stacking energy: -66.057 Base-Backbone interact. energy: 2.473 local terms energy: -92.452006 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -264.963911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.963911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.124869 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.255 local terms energy: -109.233745 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -443.477052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.477052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.617057 (E_RNA) where: Base-Base interactions energy: -294.725 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.243 local terms energy: -148.648807 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -431.610734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.610734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.693947 (E_RNA) where: Base-Base interactions energy: -293.315 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.034 local terms energy: -138.344222 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -40.613 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: 303 Temperature: 1.000000 Total energy: -429.956439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.956439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.029740 (E_RNA) where: Base-Base interactions energy: -285.191 where: short stacking energy: -130.155 Base-Backbone interact. energy: -1.251 local terms energy: -143.587559 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -43.074 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -403.698699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.698699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.744431 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.114 local terms energy: -132.074478 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -41.074 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -364.282922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.282922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.457821 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.076 local terms energy: -119.389989 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -348.882871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.882871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.132238 (E_RNA) where: Base-Base interactions energy: -223.320 where: short stacking energy: -94.328 Base-Backbone interact. energy: 1.501 local terms energy: -127.312726 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -304.231557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.231557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.596871 (E_RNA) where: Base-Base interactions energy: -193.968 where: short stacking energy: -87.920 Base-Backbone interact. energy: -0.322 local terms energy: -110.306793 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -25.520 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: 303 Temperature: 1.250000 Total energy: -270.976291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.976291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.153417 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.276 local terms energy: -105.047725 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -262.149381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.149381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.400636 (E_RNA) where: Base-Base interactions energy: -167.462 where: short stacking energy: -71.919 Base-Backbone interact. energy: -0.196 local terms energy: -94.742067 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -18.018 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: 303 Temperature: 1.350000 Total energy: -237.467959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.467959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.990757 (E_RNA) where: Base-Base interactions energy: -153.497 where: short stacking energy: -80.571 Base-Backbone interact. energy: -1.441 local terms energy: -83.052687 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -447.156014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.156014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.179120 (E_RNA) where: Base-Base interactions energy: -297.595 where: short stacking energy: -123.334 Base-Backbone interact. energy: 0.096 local terms energy: -149.679736 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -441.635193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.635193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.756423 (E_RNA) where: Base-Base interactions energy: -296.026 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.526 local terms energy: -145.205009 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -44.751 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -411.060305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.060305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.108882 (E_RNA) where: Base-Base interactions energy: -269.392 where: short stacking energy: -124.630 Base-Backbone interact. energy: 0.266 local terms energy: -141.983669 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -399.099661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.099661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.319811 (E_RNA) where: Base-Base interactions energy: -253.712 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.030 local terms energy: -145.577773 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -371.078461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.078461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.094323 (E_RNA) where: Base-Base interactions energy: -246.405 where: short stacking energy: -110.139 Base-Backbone interact. energy: 0.396 local terms energy: -125.085299 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -333.083039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.083039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.131492 (E_RNA) where: Base-Base interactions energy: -215.537 where: short stacking energy: -91.059 Base-Backbone interact. energy: -1.035 local terms energy: -116.559517 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -21.226 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: 304 Temperature: 1.200000 Total energy: -278.515306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.515306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.778758 (E_RNA) where: Base-Base interactions energy: -162.468 where: short stacking energy: -72.300 Base-Backbone interact. energy: 0.204 local terms energy: -116.515255 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -269.315313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.315313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.674661 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.301 local terms energy: -109.731505 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -23.359 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -252.621926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.621926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.745374 (E_RNA) where: Base-Base interactions energy: -150.404 where: short stacking energy: -65.789 Base-Backbone interact. energy: 0.177 local terms energy: -102.518160 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -21.928 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: 304 Temperature: 1.350000 Total energy: -262.054090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.054090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.749545 (E_RNA) where: Base-Base interactions energy: -167.783 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.457 local terms energy: -94.509579 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -433.390244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.390244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.430627 (E_RNA) where: Base-Base interactions energy: -291.225 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.244 local terms energy: -141.961686 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -439.472705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.472705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.219739 (E_RNA) where: Base-Base interactions energy: -293.918 where: short stacking energy: -128.185 Base-Backbone interact. energy: -0.161 local terms energy: -146.140566 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -39.245 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: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -417.190826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.190826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.253181 (E_RNA) where: Base-Base interactions energy: -276.008 where: short stacking energy: -125.525 Base-Backbone interact. energy: -0.040 local terms energy: -141.205642 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -37.494 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -392.659420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.659420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.712869 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.170 local terms energy: -128.537359 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -389.276114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.276114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.416855 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -102.717 Base-Backbone interact. energy: -0.191 local terms energy: -134.514680 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -285.110714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.110714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.156217 (E_RNA) where: Base-Base interactions energy: -170.995 where: short stacking energy: -75.682 Base-Backbone interact. energy: -1.651 local terms energy: -112.510290 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -279.968631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.968631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.451416 (E_RNA) where: Base-Base interactions energy: -171.881 where: short stacking energy: -85.696 Base-Backbone interact. energy: -0.531 local terms energy: -108.039405 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -270.848229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.848229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.065071 (E_RNA) where: Base-Base interactions energy: -159.137 where: short stacking energy: -65.019 Base-Backbone interact. energy: 0.167 local terms energy: -112.094318 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -258.670320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.670320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.736585 (E_RNA) where: Base-Base interactions energy: -151.040 where: short stacking energy: -65.934 Base-Backbone interact. energy: -0.291 local terms energy: -107.405906 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -272.207219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.207219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.442663 (E_RNA) where: Base-Base interactions energy: -166.921 where: short stacking energy: -72.196 Base-Backbone interact. energy: 0.885 local terms energy: -106.406282 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -23.134 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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -449.796127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.796127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.066950 (E_RNA) where: Base-Base interactions energy: -292.893 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.142 local terms energy: -157.031999 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -43.227 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: 306 Temperature: 0.950000 Total energy: -427.254074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.254074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.293192 (E_RNA) where: Base-Base interactions energy: -276.223 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.015 local terms energy: -151.055147 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -413.663602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.663602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.764941 (E_RNA) where: Base-Base interactions energy: -275.036 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.012 local terms energy: -138.717609 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -403.917531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.917531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.096129 (E_RNA) where: Base-Base interactions energy: -268.733 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.049 local terms energy: -135.313681 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.637 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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -373.649748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.649748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.840920 (E_RNA) where: Base-Base interactions energy: -258.576 where: short stacking energy: -113.557 Base-Backbone interact. energy: -0.370 local terms energy: -114.894273 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -34.887 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -296.234914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.234914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.518960 (E_RNA) where: Base-Base interactions energy: -176.916 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.634 local terms energy: -118.969651 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -18.813 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -284.806832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.806832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.496195 (E_RNA) where: Base-Base interactions energy: -161.907 where: short stacking energy: -80.363 Base-Backbone interact. energy: -0.553 local terms energy: -123.036077 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -27.756 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -278.950857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.950857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.974279 (E_RNA) where: Base-Base interactions energy: -161.870 where: short stacking energy: -69.370 Base-Backbone interact. energy: -0.213 local terms energy: -116.891758 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -266.406098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.406098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.562699 (E_RNA) where: Base-Base interactions energy: -164.586 where: short stacking energy: -72.513 Base-Backbone interact. energy: -0.007 local terms energy: -101.970051 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -16.738 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -265.654872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.654872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.680671 (E_RNA) where: Base-Base interactions energy: -163.047 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.311 local terms energy: -102.323535 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -447.090495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.090495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.428760 (E_RNA) where: Base-Base interactions energy: -299.849 where: short stacking energy: -130.149 Base-Backbone interact. energy: 1.410 local terms energy: -148.989611 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -43.471 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: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -414.948474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.948474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.159356 (E_RNA) where: Base-Base interactions energy: -281.003 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.223 local terms energy: -133.932853 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -31.125 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -410.811670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.811670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.867015 (E_RNA) where: Base-Base interactions energy: -275.179 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.065 local terms energy: -135.622504 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -36.755 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: 307 Temperature: 1.050000 Total energy: -406.010110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.010110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.115942 (E_RNA) where: Base-Base interactions energy: -268.719 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.535 local terms energy: -136.861312 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -378.126336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.126336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.311632 (E_RNA) where: Base-Base interactions energy: -251.486 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.321 local terms energy: -126.504622 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -282.201506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.201506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.827563 (E_RNA) where: Base-Base interactions energy: -169.659 where: short stacking energy: -79.583 Base-Backbone interact. energy: 0.497 local terms energy: -113.665673 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -290.034739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.034739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.110946 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -90.675 Base-Backbone interact. energy: -0.378 local terms energy: -115.148731 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -23.325 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -278.787732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.787732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.908178 (E_RNA) where: Base-Base interactions energy: -169.674 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.317 local terms energy: -108.917499 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -27.309 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: 307 Temperature: 1.300000 Total energy: -257.505120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.505120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.637699 (E_RNA) where: Base-Base interactions energy: -161.284 where: short stacking energy: -74.402 Base-Backbone interact. energy: 1.486 local terms energy: -97.840263 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -266.060125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.060125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.102666 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -61.478 Base-Backbone interact. energy: 0.241 local terms energy: -99.179617 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -433.886659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.886659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.188869 (E_RNA) where: Base-Base interactions energy: -280.584 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.529 local terms energy: -153.076507 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -444.673878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.673878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.885206 (E_RNA) where: Base-Base interactions energy: -302.750 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.013 local terms energy: -142.122048 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -42.019 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -418.316258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.316258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.371152 (E_RNA) where: Base-Base interactions energy: -276.100 where: short stacking energy: -118.583 Base-Backbone interact. energy: 0.398 local terms energy: -142.669067 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -37.955 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: 308 Temperature: 1.050000 Total energy: -420.095024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.095024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.255854 (E_RNA) where: Base-Base interactions energy: -283.217 where: short stacking energy: -135.800 Base-Backbone interact. energy: 0.784 local terms energy: -137.822855 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -40.717 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -366.411599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.411599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.491830 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.256 local terms energy: -126.825293 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -29.810 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: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -283.515902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.661749 (E_RNA) where: Base-Base interactions energy: -168.540 where: short stacking energy: -79.049 Base-Backbone interact. energy: 1.564 local terms energy: -116.685798 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -27.127 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -269.307804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.307804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.391313 (E_RNA) where: Base-Base interactions energy: -161.083 where: short stacking energy: -73.152 Base-Backbone interact. energy: -0.320 local terms energy: -107.988786 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -278.628125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.628125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.780460 (E_RNA) where: Base-Base interactions energy: -165.213 where: short stacking energy: -84.071 Base-Backbone interact. energy: 0.210 local terms energy: -113.777439 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -269.112050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.112050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.125291 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.693 local terms energy: -109.501420 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -245.708686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.708686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.844271 (E_RNA) where: Base-Base interactions energy: -144.759 where: short stacking energy: -60.519 Base-Backbone interact. energy: 1.651 local terms energy: -102.735609 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -13.136 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -429.736690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.736690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.795280 (E_RNA) where: Base-Base interactions energy: -282.682 where: short stacking energy: -130.482 Base-Backbone interact. energy: -0.433 local terms energy: -146.680853 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -410.126726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.126726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.164172 (E_RNA) where: Base-Base interactions energy: -276.266 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.006 local terms energy: -133.892585 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -440.120555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.120555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.274099 (E_RNA) where: Base-Base interactions energy: -291.036 where: short stacking energy: -127.232 Base-Backbone interact. energy: -0.013 local terms energy: -149.225369 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -395.635424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.635424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.026703 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -107.348 Base-Backbone interact. energy: -0.151 local terms energy: -130.407737 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -348.984336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.984336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.303492 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.218 local terms energy: -108.939364 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -28.984 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: 309 Temperature: 1.150000 Total energy: -291.524203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.524203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.701813 (E_RNA) where: Base-Base interactions energy: -179.685 where: short stacking energy: -83.699 Base-Backbone interact. energy: -0.631 local terms energy: -111.386425 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -284.335524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.335524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.438256 (E_RNA) where: Base-Base interactions energy: -180.455 where: short stacking energy: -86.752 Base-Backbone interact. energy: 0.986 local terms energy: -104.969467 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -275.267102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.267102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.524941 (E_RNA) where: Base-Base interactions energy: -163.137 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.152 local terms energy: -112.236520 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -27.080 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: 309 Temperature: 1.300000 Total energy: -290.971677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.971677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.323760 (E_RNA) where: Base-Base interactions energy: -194.603 where: short stacking energy: -89.028 Base-Backbone interact. energy: 2.562 local terms energy: -99.282369 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -26.121 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: 309 Temperature: 1.350000 Total energy: -264.280092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.280092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.393374 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -73.604 Base-Backbone interact. energy: -0.410 local terms energy: -101.859445 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -26.012 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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -441.520511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.520511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.882629 (E_RNA) where: Base-Base interactions energy: -290.958 where: short stacking energy: -137.473 Base-Backbone interact. energy: 1.212 local terms energy: -152.136749 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -416.778625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.778625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.968356 (E_RNA) where: Base-Base interactions energy: -282.213 where: short stacking energy: -132.092 Base-Backbone interact. energy: -0.111 local terms energy: -134.644368 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -40.586 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -417.264710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.264710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.384297 (E_RNA) where: Base-Base interactions energy: -290.786 where: short stacking energy: -119.001 Base-Backbone interact. energy: -0.662 local terms energy: -125.936081 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -431.069599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.069599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.252445 (E_RNA) where: Base-Base interactions energy: -288.372 where: short stacking energy: -128.920 Base-Backbone interact. energy: -0.021 local terms energy: -142.859573 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -41.242 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -351.594237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.594237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.928412 (E_RNA) where: Base-Base interactions energy: -230.677 where: short stacking energy: -100.545 Base-Backbone interact. energy: 1.099 local terms energy: -122.350498 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -30.868 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -296.129804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.129804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.328056 (E_RNA) where: Base-Base interactions energy: -185.913 where: short stacking energy: -96.226 Base-Backbone interact. energy: -0.360 local terms energy: -110.054669 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -290.480455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.480455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.592803 (E_RNA) where: Base-Base interactions energy: -182.036 where: short stacking energy: -81.273 Base-Backbone interact. energy: -0.127 local terms energy: -108.429368 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -283.082759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.082759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.150436 (E_RNA) where: Base-Base interactions energy: -175.195 where: short stacking energy: -86.172 Base-Backbone interact. energy: 1.513 local terms energy: -109.467961 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -23.156 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -260.464571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.464571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.521988 (E_RNA) where: Base-Base interactions energy: -157.881 where: short stacking energy: -68.924 Base-Backbone interact. energy: -1.234 local terms energy: -101.407247 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -266.368215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.368215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.704530 (E_RNA) where: Base-Base interactions energy: -170.494 where: short stacking energy: -75.251 Base-Backbone interact. energy: -0.542 local terms energy: -95.668559 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -16.281 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -446.349773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.349773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.437683 (E_RNA) where: Base-Base interactions energy: -297.644 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.396 local terms energy: -148.397597 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -40.846 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -436.442844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.442844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.569570 (E_RNA) where: Base-Base interactions energy: -294.143 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.019 local terms energy: -142.407238 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -411.210305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.210305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.442907 (E_RNA) where: Base-Base interactions energy: -277.597 where: short stacking energy: -125.132 Base-Backbone interact. energy: -0.368 local terms energy: -133.478759 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -35.785 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -402.373775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.373775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.741467 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.267 local terms energy: -132.555399 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -34.692 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -349.693049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.693049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.238285 (E_RNA) where: Base-Base interactions energy: -226.114 where: short stacking energy: -106.368 Base-Backbone interact. energy: -0.071 local terms energy: -124.053510 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -32.157 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: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -298.167340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.167340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.244058 (E_RNA) where: Base-Base interactions energy: -199.128 where: short stacking energy: -81.170 Base-Backbone interact. energy: 3.612 local terms energy: -102.728018 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -277.413064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.413064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.456426 (E_RNA) where: Base-Base interactions energy: -169.133 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.143 local terms energy: -108.180112 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -23.822 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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -273.336122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.336122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.460157 (E_RNA) where: Base-Base interactions energy: -163.592 where: short stacking energy: -62.006 Base-Backbone interact. energy: -0.344 local terms energy: -109.524292 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -273.032114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.032114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.061507 (E_RNA) where: Base-Base interactions energy: -167.971 where: short stacking energy: -77.911 Base-Backbone interact. energy: -0.142 local terms energy: -104.948470 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -275.935439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.935439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.935439 (E_RNA) where: Base-Base interactions energy: -160.466 where: short stacking energy: -80.878 Base-Backbone interact. energy: -1.108 local terms energy: -114.362069 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -447.143205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.143205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.202597 (E_RNA) where: Base-Base interactions energy: -301.557 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.023 local terms energy: -145.622299 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -431.080310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.080310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.344056 (E_RNA) where: Base-Base interactions energy: -290.600 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.119 local terms energy: -140.624965 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -409.311822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.311822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.413160 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.244 local terms energy: -138.873849 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -402.412087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.412087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.578086 (E_RNA) where: Base-Base interactions energy: -274.321 where: short stacking energy: -103.960 Base-Backbone interact. energy: 0.295 local terms energy: -128.552252 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -33.263 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -361.632303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.632303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.748833 (E_RNA) where: Base-Base interactions energy: -242.165 where: short stacking energy: -106.149 Base-Backbone interact. energy: -0.202 local terms energy: -119.381502 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -353.456312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.456312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.535344 (E_RNA) where: Base-Base interactions energy: -235.093 where: short stacking energy: -104.591 Base-Backbone interact. energy: 1.172 local terms energy: -119.613923 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -26.005 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -286.037869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.037869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.121265 (E_RNA) where: Base-Base interactions energy: -163.666 where: short stacking energy: -71.786 Base-Backbone interact. energy: -0.156 local terms energy: -122.299625 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -19.288 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: 312 Temperature: 1.250000 Total energy: -281.627125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.774376 (E_RNA) where: Base-Base interactions energy: -163.846 where: short stacking energy: -82.253 Base-Backbone interact. energy: -1.269 local terms energy: -116.659473 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -272.383964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.383964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.596222 (E_RNA) where: Base-Base interactions energy: -159.023 where: short stacking energy: -79.016 Base-Backbone interact. energy: 3.576 local terms energy: -117.149999 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -256.749074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.749074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.862029 (E_RNA) where: Base-Base interactions energy: -156.648 where: short stacking energy: -66.718 Base-Backbone interact. energy: -0.663 local terms energy: -99.551041 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -18.442 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: 313 Temperature: 0.900000 Total energy: -447.995865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.995865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.104518 (E_RNA) where: Base-Base interactions energy: -302.046 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.453 local terms energy: -145.605354 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -429.618324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.618324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.724048 (E_RNA) where: Base-Base interactions energy: -283.993 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.406 local terms energy: -145.326002 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -36.332 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -435.027483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.027483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.254146 (E_RNA) where: Base-Base interactions energy: -284.824 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.074 local terms energy: -150.355772 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -41.596 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: 313 Temperature: 1.050000 Total energy: -399.817383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.817383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.956536 (E_RNA) where: Base-Base interactions energy: -262.542 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.107 local terms energy: -137.307898 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -38.539 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -362.808318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.808318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.051883 (E_RNA) where: Base-Base interactions energy: -232.884 where: short stacking energy: -106.188 Base-Backbone interact. energy: 0.128 local terms energy: -130.296280 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -347.736064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.736064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.902426 (E_RNA) where: Base-Base interactions energy: -222.604 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.236 local terms energy: -125.062717 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -288.992043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.041392 (E_RNA) where: Base-Base interactions energy: -181.233 where: short stacking energy: -92.392 Base-Backbone interact. energy: -1.256 local terms energy: -106.552297 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -22.657 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -272.952324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.952324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202815 (E_RNA) where: Base-Base interactions energy: -178.814 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.232 local terms energy: -94.156698 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -21.228 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: 313 Temperature: 1.300000 Total energy: -268.567685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.567685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.681014 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.610 local terms energy: -111.146251 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -238.967646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.967646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.862030 (E_RNA) where: Base-Base interactions energy: -149.695 where: short stacking energy: -70.943 Base-Backbone interact. energy: 0.507 local terms energy: -90.674493 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -440.875915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.875915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.884510 (E_RNA) where: Base-Base interactions energy: -289.349 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.037 local terms energy: -151.499038 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -41.359 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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -420.383144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.383144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.435732 (E_RNA) where: Base-Base interactions energy: -285.946 where: short stacking energy: -127.690 Base-Backbone interact. energy: -0.299 local terms energy: -134.190903 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -38.440 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: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -434.608195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.608195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.700910 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.010 local terms energy: -146.514367 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -417.619904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.619904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.873995 (E_RNA) where: Base-Base interactions energy: -285.859 where: short stacking energy: -126.763 Base-Backbone interact. energy: 1.015 local terms energy: -133.029999 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -40.899 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -357.549351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.549351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.660157 (E_RNA) where: Base-Base interactions energy: -234.623 where: short stacking energy: -104.401 Base-Backbone interact. energy: -1.016 local terms energy: -122.020886 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -351.118356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.118356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.356236 (E_RNA) where: Base-Base interactions energy: -235.258 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.247 local terms energy: -115.851239 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -25.204 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -291.592753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.592753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.780580 (E_RNA) where: Base-Base interactions energy: -178.603 where: short stacking energy: -83.803 Base-Backbone interact. energy: 1.297 local terms energy: -114.474464 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -264.895794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.895794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.660126 (E_RNA) where: Base-Base interactions energy: -169.156 where: short stacking energy: -81.524 Base-Backbone interact. energy: -0.371 local terms energy: -96.132318 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -247.286541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.286541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.447842 (E_RNA) where: Base-Base interactions energy: -138.049 where: short stacking energy: -47.370 Base-Backbone interact. energy: -0.306 local terms energy: -109.092973 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -260.116917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.116917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.634564 (E_RNA) where: Base-Base interactions energy: -156.112 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.428 local terms energy: -104.094792 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -442.456997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.456997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.482420 (E_RNA) where: Base-Base interactions energy: -294.905 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.225 local terms energy: -147.352588 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -442.231247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.231247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.389513 (E_RNA) where: Base-Base interactions energy: -293.322 where: short stacking energy: -131.531 Base-Backbone interact. energy: -0.015 local terms energy: -149.053221 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -41.012 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: 315 Temperature: 1.000000 Total energy: -397.543429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.543429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.974964 (E_RNA) where: Base-Base interactions energy: -275.627 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.285 local terms energy: -122.062679 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -402.841445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.841445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.894677 (E_RNA) where: Base-Base interactions energy: -274.704 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.188 local terms energy: -128.003454 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -38.814 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -365.275431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.275431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.457299 (E_RNA) where: Base-Base interactions energy: -245.743 where: short stacking energy: -104.463 Base-Backbone interact. energy: 0.403 local terms energy: -120.117220 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -340.904012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.904012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.105092 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -99.172 Base-Backbone interact. energy: -0.720 local terms energy: -112.831680 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -276.696386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.696386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.818876 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -79.871 Base-Backbone interact. energy: -0.095 local terms energy: -106.096179 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -258.455876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.455876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625447 (E_RNA) where: Base-Base interactions energy: -161.199 where: short stacking energy: -80.229 Base-Backbone interact. energy: -0.558 local terms energy: -96.869031 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -269.615430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.615430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.971263 (E_RNA) where: Base-Base interactions energy: -158.180 where: short stacking energy: -78.074 Base-Backbone interact. energy: 1.958 local terms energy: -113.748804 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -17.648 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -256.902391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.902391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.191578 (E_RNA) where: Base-Base interactions energy: -161.856 where: short stacking energy: -67.514 Base-Backbone interact. energy: -1.386 local terms energy: -93.949347 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -12.396 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -444.619160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.619160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.898684 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.878 local terms energy: -141.715802 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -435.615383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.720532 (E_RNA) where: Base-Base interactions energy: -292.780 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.009 local terms energy: -142.931196 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -425.483614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.483614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.519207 (E_RNA) where: Base-Base interactions energy: -287.833 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.069 local terms energy: -137.617454 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -42.870 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -397.630646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.630646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.903865 (E_RNA) where: Base-Base interactions energy: -257.997 where: short stacking energy: -106.194 Base-Backbone interact. energy: -0.052 local terms energy: -139.854864 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -35.651 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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -352.553082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822873 (E_RNA) where: Base-Base interactions energy: -238.576 where: short stacking energy: -104.663 Base-Backbone interact. energy: 1.276 local terms energy: -115.523517 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -28.096 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -351.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.674526 (E_RNA) where: Base-Base interactions energy: -234.070 where: short stacking energy: -109.395 Base-Backbone interact. energy: -0.187 local terms energy: -117.418054 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -28.630 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: 316 Temperature: 1.200000 Total energy: -273.403226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.403226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.994657 (E_RNA) where: Base-Base interactions energy: -165.270 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.261 local terms energy: -108.463751 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -23.264 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: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -285.356882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.356882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.632193 (E_RNA) where: Base-Base interactions energy: -166.254 where: short stacking energy: -80.046 Base-Backbone interact. energy: -0.340 local terms energy: -119.038302 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -251.155111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.155111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.397565 (E_RNA) where: Base-Base interactions energy: -148.834 where: short stacking energy: -74.896 Base-Backbone interact. energy: -0.043 local terms energy: -102.520087 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -254.750721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.750721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.367539 (E_RNA) where: Base-Base interactions energy: -150.759 where: short stacking energy: -71.246 Base-Backbone interact. energy: 0.216 local terms energy: -104.824643 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -20.034 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -443.316603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.316603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.595074 (E_RNA) where: Base-Base interactions energy: -299.951 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.648 local terms energy: -142.996589 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -441.851884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.851884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.924885 (E_RNA) where: Base-Base interactions energy: -297.929 where: short stacking energy: -142.205 Base-Backbone interact. energy: 0.508 local terms energy: -144.504038 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -445.579733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.579733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.728658 (E_RNA) where: Base-Base interactions energy: -301.518 where: short stacking energy: -134.240 Base-Backbone interact. energy: 0.974 local terms energy: -145.184287 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -41.836 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -405.733876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.733876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.940770 (E_RNA) where: Base-Base interactions energy: -275.015 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.206 local terms energy: -130.719898 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -37.733 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: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -366.746586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.746586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.388870 (E_RNA) where: Base-Base interactions energy: -244.853 where: short stacking energy: -106.258 Base-Backbone interact. energy: 0.850 local terms energy: -123.386069 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -323.425881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.425881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.560719 (E_RNA) where: Base-Base interactions energy: -215.743 where: short stacking energy: -98.148 Base-Backbone interact. energy: 1.216 local terms energy: -109.033480 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -24.805 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -277.998514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.998514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.490034 (E_RNA) where: Base-Base interactions energy: -162.858 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.114 local terms energy: -115.518386 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -22.414 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: 317 Temperature: 1.250000 Total energy: -281.499439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.499439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.508442 (E_RNA) where: Base-Base interactions energy: -172.193 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.143 local terms energy: -109.172629 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -266.046019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.046019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.166822 (E_RNA) where: Base-Base interactions energy: -169.573 where: short stacking energy: -84.007 Base-Backbone interact. energy: 0.440 local terms energy: -98.033870 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -264.287248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.287248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.617229 (E_RNA) where: Base-Base interactions energy: -172.314 where: short stacking energy: -76.145 Base-Backbone interact. energy: 0.715 local terms energy: -93.018116 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -434.942681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.942681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.238145 (E_RNA) where: Base-Base interactions energy: -303.558 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.681 local terms energy: -130.999632 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -428.831968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.831968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.036478 (E_RNA) where: Base-Base interactions energy: -281.945 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.195 local terms energy: -146.896233 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -422.417466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.417466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.514762 (E_RNA) where: Base-Base interactions energy: -279.780 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.445 local terms energy: -142.290219 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -37.047 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -396.112759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.112759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.333902 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -114.859 Base-Backbone interact. energy: -0.041 local terms energy: -132.473595 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -369.508562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.508562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.878350 (E_RNA) where: Base-Base interactions energy: -260.581 where: short stacking energy: -110.760 Base-Backbone interact. energy: 0.257 local terms energy: -109.554043 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -29.929 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -296.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.087293 (E_RNA) where: Base-Base interactions energy: -193.870 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.119 local terms energy: -103.098734 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -19.862 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -285.468089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.468089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.586980 (E_RNA) where: Base-Base interactions energy: -174.563 where: short stacking energy: -80.046 Base-Backbone interact. energy: -1.792 local terms energy: -109.231851 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -278.618240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.618240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.172000 (E_RNA) where: Base-Base interactions energy: -166.058 where: short stacking energy: -77.842 Base-Backbone interact. energy: -0.884 local terms energy: -112.229813 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -270.557741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.557741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.918890 (E_RNA) where: Base-Base interactions energy: -160.032 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.022 local terms energy: -110.865048 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -275.316438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.316438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.974590 (E_RNA) where: Base-Base interactions energy: -160.467 where: short stacking energy: -69.878 Base-Backbone interact. energy: -0.993 local terms energy: -114.515360 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -438.584380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.584380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.784731 (E_RNA) where: Base-Base interactions energy: -289.420 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.014 local terms energy: -149.350540 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -431.045045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.045045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.227564 (E_RNA) where: Base-Base interactions energy: -286.151 where: short stacking energy: -126.902 Base-Backbone interact. energy: 0.770 local terms energy: -145.846730 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -421.958647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.958647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.065284 (E_RNA) where: Base-Base interactions energy: -284.316 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.017 local terms energy: -137.732343 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -384.256418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.256418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283609 (E_RNA) where: Base-Base interactions energy: -261.003 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.381 local terms energy: -122.898929 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -376.866195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.866195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953830 (E_RNA) where: Base-Base interactions energy: -252.177 where: short stacking energy: -107.415 Base-Backbone interact. energy: -0.029 local terms energy: -124.747593 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -290.443932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.443932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.516363 (E_RNA) where: Base-Base interactions energy: -174.854 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.476 local terms energy: -115.186399 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -278.722812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.722812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.878793 (E_RNA) where: Base-Base interactions energy: -171.433 where: short stacking energy: -89.586 Base-Backbone interact. energy: -1.538 local terms energy: -105.907767 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -278.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.512148 (E_RNA) where: Base-Base interactions energy: -163.323 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.196 local terms energy: -114.993840 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -268.851409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.851409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.087047 (E_RNA) where: Base-Base interactions energy: -160.216 where: short stacking energy: -82.789 Base-Backbone interact. energy: -0.366 local terms energy: -108.505184 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -19.143 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -252.363882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.363882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.408104 (E_RNA) where: Base-Base interactions energy: -154.253 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.299 local terms energy: -97.857018 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.116 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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -436.465881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.465881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.571118 (E_RNA) where: Base-Base interactions energy: -298.036 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.257 local terms energy: -138.278936 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -40.908 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -431.676153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.676153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.722211 (E_RNA) where: Base-Base interactions energy: -292.304 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.013 local terms energy: -139.405176 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -442.216757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.216757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.216757 (E_RNA) where: Base-Base interactions energy: -296.512 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.026 local terms energy: -145.679046 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -376.043084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.269209 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -106.671 Base-Backbone interact. energy: -0.115 local terms energy: -114.973111 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -33.042 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -367.622349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.622349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.707656 (E_RNA) where: Base-Base interactions energy: -238.185 where: short stacking energy: -107.951 Base-Backbone interact. energy: 0.089 local terms energy: -129.611810 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -29.966 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -314.352393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.352393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.594458 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -99.638 Base-Backbone interact. energy: 2.778 local terms energy: -126.754989 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -283.397036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.397036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.834973 (E_RNA) where: Base-Base interactions energy: -173.363 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.886 local terms energy: -109.586920 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -20.695 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -268.955653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.955653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.034594 (E_RNA) where: Base-Base interactions energy: -157.333 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.221 local terms energy: -111.480747 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -24.317 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -259.682609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.682609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.903967 (E_RNA) where: Base-Base interactions energy: -153.590 where: short stacking energy: -71.723 Base-Backbone interact. energy: 1.862 local terms energy: -108.175599 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -260.999142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.999142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.064964 (E_RNA) where: Base-Base interactions energy: -165.250 where: short stacking energy: -73.146 Base-Backbone interact. energy: -1.930 local terms energy: -93.885495 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -437.125948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.125948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.145210 (E_RNA) where: Base-Base interactions energy: -292.499 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.021 local terms energy: -144.624794 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -452.071288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.071288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.267432 (E_RNA) where: Base-Base interactions energy: -304.473 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.038 local terms energy: -147.756463 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -416.845961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.845961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.885971 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.057 local terms energy: -134.666057 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -409.429172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.429172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.523451 (E_RNA) where: Base-Base interactions energy: -275.820 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.059 local terms energy: -133.644543 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -29.349 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -380.263943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.263943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.419045 (E_RNA) where: Base-Base interactions energy: -249.483 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.021 local terms energy: -130.914566 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -295.847184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.847184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.035511 (E_RNA) where: Base-Base interactions energy: -183.950 where: short stacking energy: -82.812 Base-Backbone interact. energy: -1.191 local terms energy: -110.895022 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -18.649 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -291.522947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.522947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.899137 (E_RNA) where: Base-Base interactions energy: -181.881 where: short stacking energy: -83.800 Base-Backbone interact. energy: -0.079 local terms energy: -109.939031 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -25.529 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: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -283.116005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.116005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.522613 (E_RNA) where: Base-Base interactions energy: -182.374 where: short stacking energy: -72.714 Base-Backbone interact. energy: -1.286 local terms energy: -99.862546 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -259.057098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.057098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.299801 (E_RNA) where: Base-Base interactions energy: -154.392 where: short stacking energy: -68.412 Base-Backbone interact. energy: -0.271 local terms energy: -104.636122 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -19.110 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -245.874583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.874583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.063991 (E_RNA) where: Base-Base interactions energy: -147.748 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.304 local terms energy: -98.012517 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -12.460 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -442.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.099843 (E_RNA) where: Base-Base interactions energy: -306.772 where: short stacking energy: -139.565 Base-Backbone interact. energy: -0.643 local terms energy: -134.685563 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -441.998429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.998429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.329853 (E_RNA) where: Base-Base interactions energy: -292.241 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.002 local terms energy: -150.087554 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -426.668609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.668609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.766010 (E_RNA) where: Base-Base interactions energy: -285.008 where: short stacking energy: -134.353 Base-Backbone interact. energy: -0.112 local terms energy: -141.645241 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -408.662222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.662222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.801420 (E_RNA) where: Base-Base interactions energy: -281.983 where: short stacking energy: -100.261 Base-Backbone interact. energy: 0.515 local terms energy: -127.333485 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -29.747 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -372.843679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.843679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.094205 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -100.619 Base-Backbone interact. energy: -0.003 local terms energy: -130.272856 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -37.041 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: 322 Temperature: 1.150000 Total energy: -304.363074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.363074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.441949 (E_RNA) where: Base-Base interactions energy: -176.362 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.152 local terms energy: -127.928116 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -284.915769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.915769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.084708 (E_RNA) where: Base-Base interactions energy: -164.269 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.548 local terms energy: -120.267038 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -28.770 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -278.562339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.562339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.562339 (E_RNA) where: Base-Base interactions energy: -157.405 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.202 local terms energy: -120.954993 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -262.016675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.016675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.375321 (E_RNA) where: Base-Base interactions energy: -158.955 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.304 local terms energy: -103.116066 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -242.899110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.899110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.173538 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -67.373 Base-Backbone interact. energy: -0.575 local terms energy: -90.236133 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -454.368032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.368032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.971191 (E_RNA) where: Base-Base interactions energy: -304.428 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.498 local terms energy: -150.045421 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -427.282823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.282823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.289398 (E_RNA) where: Base-Base interactions energy: -288.845 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.007 local terms energy: -138.437137 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -420.561222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.561222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.673692 (E_RNA) where: Base-Base interactions energy: -279.803 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.236 local terms energy: -140.634579 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -41.731 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -377.479940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.479940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.500354 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -105.133 Base-Backbone interact. energy: 1.088 local terms energy: -134.243588 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -375.461341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.461341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.579800 (E_RNA) where: Base-Base interactions energy: -257.213 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.546 local terms energy: -117.820522 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -302.386892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.386892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.458845 (E_RNA) where: Base-Base interactions energy: -174.511 where: short stacking energy: -94.445 Base-Backbone interact. energy: -1.010 local terms energy: -126.937606 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -22.390 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -281.964797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.964797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.188468 (E_RNA) where: Base-Base interactions energy: -169.953 where: short stacking energy: -75.016 Base-Backbone interact. energy: -0.579 local terms energy: -111.656350 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -19.050 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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -282.250319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.250319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.711204 (E_RNA) where: Base-Base interactions energy: -175.031 where: short stacking energy: -89.992 Base-Backbone interact. energy: 0.764 local terms energy: -108.444928 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -20.134 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -264.837244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.837244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.953536 (E_RNA) where: Base-Base interactions energy: -164.586 where: short stacking energy: -75.277 Base-Backbone interact. energy: -0.322 local terms energy: -100.045469 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -278.433186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.433186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.765218 (E_RNA) where: Base-Base interactions energy: -163.169 where: short stacking energy: -80.295 Base-Backbone interact. energy: -1.072 local terms energy: -114.524080 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -445.227950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.227950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.269427 (E_RNA) where: Base-Base interactions energy: -296.214 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.010 local terms energy: -149.045292 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -429.523855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.523855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.598018 (E_RNA) where: Base-Base interactions energy: -287.769 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.007 local terms energy: -141.822351 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -42.512 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -428.297039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.297039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.419681 (E_RNA) where: Base-Base interactions energy: -287.702 where: short stacking energy: -136.835 Base-Backbone interact. energy: 0.276 local terms energy: -140.992998 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -42.861 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -398.112524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.518616 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.116 local terms energy: -135.796724 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -374.785044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.785044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.077101 (E_RNA) where: Base-Base interactions energy: -246.476 where: short stacking energy: -92.525 Base-Backbone interact. energy: 0.462 local terms energy: -129.062482 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -308.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373894 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -93.925 Base-Backbone interact. energy: -0.800 local terms energy: -110.254117 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -309.661487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.661487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.853306 (E_RNA) where: Base-Base interactions energy: -196.740 where: short stacking energy: -88.125 Base-Backbone interact. energy: -0.079 local terms energy: -114.033811 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 1.192 (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: 324 Temperature: 1.250000 Total energy: -277.452967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.452967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.622396 (E_RNA) where: Base-Base interactions energy: -168.556 where: short stacking energy: -79.737 Base-Backbone interact. energy: 1.686 local terms energy: -110.752869 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -14.938 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -273.053616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.053616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.100451 (E_RNA) where: Base-Base interactions energy: -169.923 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.220 local terms energy: -102.956872 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -254.409999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.409999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.531607 (E_RNA) where: Base-Base interactions energy: -157.479 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.192 local terms energy: -96.860672 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -13.221 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: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -451.325210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.325210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.339484 (E_RNA) where: Base-Base interactions energy: -313.194 where: short stacking energy: -132.997 Base-Backbone interact. energy: 1.349 local terms energy: -139.494823 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -38.389 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -440.310569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.437849 (E_RNA) where: Base-Base interactions energy: -303.624 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.285 local terms energy: -136.528019 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -40.798 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -414.572701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.572701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.787480 (E_RNA) where: Base-Base interactions energy: -278.839 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.030 local terms energy: -135.918702 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -385.545573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.784167 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -102.835 Base-Backbone interact. energy: -0.749 local terms energy: -133.926202 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -392.260413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.260413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.260413 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.038 local terms energy: -137.861106 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -38.575 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -336.725396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.725396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.894680 (E_RNA) where: Base-Base interactions energy: -214.960 where: short stacking energy: -97.494 Base-Backbone interact. energy: -0.324 local terms energy: -121.610212 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -23.183 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -286.092817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.092817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.180575 (E_RNA) where: Base-Base interactions energy: -173.173 where: short stacking energy: -84.804 Base-Backbone interact. energy: -0.420 local terms energy: -112.587936 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -20.145 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: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -273.625894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.625894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.658268 (E_RNA) where: Base-Base interactions energy: -154.988 where: short stacking energy: -72.003 Base-Backbone interact. energy: -0.075 local terms energy: -118.595477 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -254.059955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.059955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.629876 (E_RNA) where: Base-Base interactions energy: -154.389 where: short stacking energy: -72.204 Base-Backbone interact. energy: -0.091 local terms energy: -100.149853 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -252.736951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.736951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.860989 (E_RNA) where: Base-Base interactions energy: -155.721 where: short stacking energy: -66.305 Base-Backbone interact. energy: -0.447 local terms energy: -96.693136 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -16.709 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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -444.252525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.252525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385510 (E_RNA) where: Base-Base interactions energy: -298.771 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.080 local terms energy: -145.534704 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -42.224 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: 326 Temperature: 0.950000 Total energy: -444.256203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.256203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.346315 (E_RNA) where: Base-Base interactions energy: -297.291 where: short stacking energy: -135.561 Base-Backbone interact. energy: 1.563 local terms energy: -148.619033 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -42.297 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -432.103831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.103831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.150315 (E_RNA) where: Base-Base interactions energy: -286.741 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.046 local terms energy: -145.363338 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -40.749 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: 326 Temperature: 1.050000 Total energy: -379.409889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.409889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.721670 (E_RNA) where: Base-Base interactions energy: -253.321 where: short stacking energy: -110.304 Base-Backbone interact. energy: -0.717 local terms energy: -125.683941 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -366.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.425389 (E_RNA) where: Base-Base interactions energy: -239.852 where: short stacking energy: -105.894 Base-Backbone interact. energy: -1.969 local terms energy: -124.604270 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -395.740754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.740754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.875521 (E_RNA) where: Base-Base interactions energy: -269.577 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.003 local terms energy: -126.295784 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -39.882 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -312.561172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.561172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.696109 (E_RNA) where: Base-Base interactions energy: -192.311 where: short stacking energy: -97.601 Base-Backbone interact. energy: 0.241 local terms energy: -120.626357 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -31.354 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -286.770073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.770073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.112284 (E_RNA) where: Base-Base interactions energy: -173.121 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.369 local terms energy: -113.621677 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -23.770 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: 326 Temperature: 1.300000 Total energy: -266.188737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.188737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911956 (E_RNA) where: Base-Base interactions energy: -165.058 where: short stacking energy: -79.364 Base-Backbone interact. energy: -0.113 local terms energy: -101.740887 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -253.633311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.633311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.429766 (E_RNA) where: Base-Base interactions energy: -143.719 where: short stacking energy: -64.311 Base-Backbone interact. energy: 2.442 local terms energy: -113.152065 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -442.274704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.274704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.388801 (E_RNA) where: Base-Base interactions energy: -292.347 where: short stacking energy: -132.543 Base-Backbone interact. energy: -0.021 local terms energy: -150.021035 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -41.269 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -433.863421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.863421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.967552 (E_RNA) where: Base-Base interactions energy: -297.268 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.169 local terms energy: -136.530200 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -434.778534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.778534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.816366 (E_RNA) where: Base-Base interactions energy: -293.937 where: short stacking energy: -134.651 Base-Backbone interact. energy: 0.223 local terms energy: -141.101714 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -374.918836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.918836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059305 (E_RNA) where: Base-Base interactions energy: -251.748 where: short stacking energy: -115.893 Base-Backbone interact. energy: 2.287 local terms energy: -125.598358 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -32.773 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -366.980073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.033196 (E_RNA) where: Base-Base interactions energy: -253.700 where: short stacking energy: -107.482 Base-Backbone interact. energy: -0.084 local terms energy: -113.249361 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -382.755398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.635451 (E_RNA) where: Base-Base interactions energy: -260.437 where: short stacking energy: -101.689 Base-Backbone interact. energy: 0.669 local terms energy: -123.867966 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.264 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -286.919974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.919974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.161264 (E_RNA) where: Base-Base interactions energy: -171.874 where: short stacking energy: -68.524 Base-Backbone interact. energy: 2.043 local terms energy: -117.330826 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -262.119522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.119522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.140175 (E_RNA) where: Base-Base interactions energy: -162.191 where: short stacking energy: -78.594 Base-Backbone interact. energy: -0.343 local terms energy: -99.605709 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -12.246 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: 327 Temperature: 1.300000 Total energy: -271.404078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.404078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.425803 (E_RNA) where: Base-Base interactions energy: -158.411 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.487 local terms energy: -112.527881 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -18.512 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -265.424147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.424147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.435967 (E_RNA) where: Base-Base interactions energy: -156.592 where: short stacking energy: -75.141 Base-Backbone interact. energy: -0.835 local terms energy: -108.009217 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -448.165437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.165437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.319956 (E_RNA) where: Base-Base interactions energy: -304.136 where: short stacking energy: -143.661 Base-Backbone interact. energy: 0.206 local terms energy: -144.390262 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -43.657 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -441.746219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.746219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.803439 (E_RNA) where: Base-Base interactions energy: -295.709 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.002 local terms energy: -146.092129 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -43.136 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: 328 Temperature: 1.000000 Total energy: -426.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.734770 (E_RNA) where: Base-Base interactions energy: -285.781 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.015 local terms energy: -140.939278 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -354.215614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.215614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.413585 (E_RNA) where: Base-Base interactions energy: -226.822 where: short stacking energy: -96.955 Base-Backbone interact. energy: -0.798 local terms energy: -126.792752 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -32.476 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -391.871799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.871799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.413122 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -105.781 Base-Backbone interact. energy: 0.048 local terms energy: -138.234274 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -348.557796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.557796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.609913 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -93.263 Base-Backbone interact. energy: 0.378 local terms energy: -120.318035 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -296.267986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.267986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.017534 (E_RNA) where: Base-Base interactions energy: -179.949 where: short stacking energy: -77.043 Base-Backbone interact. energy: 1.247 local terms energy: -118.315776 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -27.482 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -280.520403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.520403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.904685 (E_RNA) where: Base-Base interactions energy: -168.284 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.784 local terms energy: -111.836846 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -261.127607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.127607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.558807 (E_RNA) where: Base-Base interactions energy: -171.371 where: short stacking energy: -64.751 Base-Backbone interact. energy: -0.499 local terms energy: -89.689151 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -262.022131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.022131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.427947 (E_RNA) where: Base-Base interactions energy: -160.663 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.754 local terms energy: -101.011527 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -21.330 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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -449.453214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.453214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.491907 (E_RNA) where: Base-Base interactions energy: -303.556 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.014 local terms energy: -145.921990 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -426.479200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.479200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.546192 (E_RNA) where: Base-Base interactions energy: -280.058 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.113 local terms energy: -146.375056 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -41.391 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -438.088936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.088936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.233003 (E_RNA) where: Base-Base interactions energy: -298.203 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.070 local terms energy: -139.959821 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -42.733 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -403.235675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.235675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.375523 (E_RNA) where: Base-Base interactions energy: -272.205 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.011 local terms energy: -131.158765 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -342.827168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.827168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.857141 (E_RNA) where: Base-Base interactions energy: -220.237 where: short stacking energy: -98.215 Base-Backbone interact. energy: -0.107 local terms energy: -122.513780 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -28.151 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -333.486951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.486951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.523189 (E_RNA) where: Base-Base interactions energy: -208.751 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.003 local terms energy: -124.769148 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -279.668940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.668940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.756931 (E_RNA) where: Base-Base interactions energy: -163.281 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.613 local terms energy: -115.862346 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -291.740196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.873068 (E_RNA) where: Base-Base interactions energy: -181.316 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.200 local terms energy: -110.357241 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -24.521 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -264.588003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.588003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.194291 (E_RNA) where: Base-Base interactions energy: -161.594 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.984 local terms energy: -102.616305 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -269.436478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.436478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.817150 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.651 local terms energy: -107.458792 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -424.536682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.536682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.741076 (E_RNA) where: Base-Base interactions energy: -285.531 where: short stacking energy: -128.482 Base-Backbone interact. energy: -0.061 local terms energy: -139.149260 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -445.719731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.719731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.850272 (E_RNA) where: Base-Base interactions energy: -291.205 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.002 local terms energy: -154.642717 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -43.711 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: 330 Temperature: 1.000000 Total energy: -428.636667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.636667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.864048 (E_RNA) where: Base-Base interactions energy: -295.011 where: short stacking energy: -132.875 Base-Backbone interact. energy: -0.135 local terms energy: -133.717796 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -420.184827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.184827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.271738 (E_RNA) where: Base-Base interactions energy: -282.460 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.132 local terms energy: -137.678891 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -357.969193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.969193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.201502 (E_RNA) where: Base-Base interactions energy: -229.198 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.810 local terms energy: -128.193137 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -336.196910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.196910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.251481 (E_RNA) where: Base-Base interactions energy: -210.816 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.114 local terms energy: -125.321237 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -275.435006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.435006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.041290 (E_RNA) where: Base-Base interactions energy: -165.510 where: short stacking energy: -79.571 Base-Backbone interact. energy: -1.177 local terms energy: -109.354462 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -17.900 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -278.538378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.538378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.584234 (E_RNA) where: Base-Base interactions energy: -164.334 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.391 local terms energy: -113.859211 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -270.684947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.062032 (E_RNA) where: Base-Base interactions energy: -164.357 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.056 local terms energy: -106.649698 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -266.260863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.260863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.511025 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -70.971 Base-Backbone interact. energy: -0.423 local terms energy: -107.709465 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -19.451 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: 331 Temperature: 0.900000 Total energy: -417.707808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.707808 (E_RNA) where: Base-Base interactions energy: -278.705 where: short stacking energy: -128.828 Base-Backbone interact. energy: -1.330 local terms energy: -137.672599 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -440.193761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.193761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.269723 (E_RNA) where: Base-Base interactions energy: -295.330 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.189 local terms energy: -144.750446 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -438.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.050996 (E_RNA) where: Base-Base interactions energy: -292.440 where: short stacking energy: -118.855 Base-Backbone interact. energy: -0.011 local terms energy: -146.599496 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -37.672 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -407.169024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.169024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.283740 (E_RNA) where: Base-Base interactions energy: -264.866 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.778 local terms energy: -141.639266 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -364.703406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.703406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852737 (E_RNA) where: Base-Base interactions energy: -240.265 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.373 local terms energy: -124.214684 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -286.919930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.919930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.117080 (E_RNA) where: Base-Base interactions energy: -177.720 where: short stacking energy: -77.110 Base-Backbone interact. energy: -0.104 local terms energy: -109.292531 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -294.864907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.864907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.443939 (E_RNA) where: Base-Base interactions energy: -188.004 where: short stacking energy: -78.328 Base-Backbone interact. energy: -1.524 local terms energy: -105.915369 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -19.977 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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -280.995249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.995249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.063020 (E_RNA) where: Base-Base interactions energy: -165.911 where: short stacking energy: -76.208 Base-Backbone interact. energy: -0.474 local terms energy: -114.678202 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -25.241 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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -265.176133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.176133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.514227 (E_RNA) where: Base-Base interactions energy: -161.811 where: short stacking energy: -74.566 Base-Backbone interact. energy: -2.208 local terms energy: -101.495494 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -253.911477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.911477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.223299 (E_RNA) where: Base-Base interactions energy: -142.501 where: short stacking energy: -58.472 Base-Backbone interact. energy: 1.081 local terms energy: -112.803462 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -447.155619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.155619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.195034 (E_RNA) where: Base-Base interactions energy: -298.774 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.170 local terms energy: -148.251147 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -426.707582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.707582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.867504 (E_RNA) where: Base-Base interactions energy: -287.658 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.027 local terms energy: -139.182282 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -37.235 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -432.139061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.139061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.240233 (E_RNA) where: Base-Base interactions energy: -291.253 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.012 local terms energy: -140.975300 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -402.293565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.293565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.463899 (E_RNA) where: Base-Base interactions energy: -277.192 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.881 local terms energy: -124.391832 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -386.975161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.975161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.046579 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.780 local terms energy: -124.597571 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -288.263899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.263899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.530598 (E_RNA) where: Base-Base interactions energy: -177.390 where: short stacking energy: -82.440 Base-Backbone interact. energy: -0.191 local terms energy: -110.949506 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -284.485740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.485740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.702835 (E_RNA) where: Base-Base interactions energy: -177.862 where: short stacking energy: -88.107 Base-Backbone interact. energy: -0.258 local terms energy: -106.583533 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -276.946908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.067605 (E_RNA) where: Base-Base interactions energy: -167.902 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.531 local terms energy: -108.634536 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -266.659366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.659366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.111576 (E_RNA) where: Base-Base interactions energy: -157.959 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.070 local terms energy: -109.082470 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -258.526383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.526383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.779442 (E_RNA) where: Base-Base interactions energy: -155.203 where: short stacking energy: -67.941 Base-Backbone interact. energy: -1.060 local terms energy: -102.516436 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -16.454 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: 333 Temperature: 0.900000 Total energy: -446.092439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.092439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.413970 (E_RNA) where: Base-Base interactions energy: -300.085 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.227 local terms energy: -146.101694 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -430.031305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.031305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.281176 (E_RNA) where: Base-Base interactions energy: -283.514 where: short stacking energy: -128.229 Base-Backbone interact. energy: -0.008 local terms energy: -146.759387 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -429.067441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.127397 (E_RNA) where: Base-Base interactions energy: -291.479 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.185 local terms energy: -137.463281 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.407 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -426.177153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.177153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.316529 (E_RNA) where: Base-Base interactions energy: -293.423 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.021 local terms energy: -132.872590 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -39.920 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -371.893572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.893572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.984106 (E_RNA) where: Base-Base interactions energy: -249.024 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.188 local terms energy: -122.771451 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -302.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.964604 (E_RNA) where: Base-Base interactions energy: -179.298 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.898 local terms energy: -122.768653 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -31.895 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -286.860188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.860188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.921135 (E_RNA) where: Base-Base interactions energy: -169.936 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.155 local terms energy: -116.829869 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -278.957537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.957537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.029887 (E_RNA) where: Base-Base interactions energy: -168.410 where: short stacking energy: -79.125 Base-Backbone interact. energy: -0.097 local terms energy: -110.522429 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -253.858420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.858420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.972857 (E_RNA) where: Base-Base interactions energy: -157.547 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.509 local terms energy: -95.916490 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -231.316447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.316447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.886174 (E_RNA) where: Base-Base interactions energy: -132.931 where: short stacking energy: -60.808 Base-Backbone interact. energy: -0.310 local terms energy: -99.645274 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -437.293290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.293290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.529659 (E_RNA) where: Base-Base interactions energy: -290.351 where: short stacking energy: -118.695 Base-Backbone interact. energy: -0.037 local terms energy: -147.142160 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -454.137013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.137013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.685675 (E_RNA) where: Base-Base interactions energy: -301.755 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.027 local terms energy: -152.903674 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -432.397349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.397349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.397349 (E_RNA) where: Base-Base interactions energy: -293.816 where: short stacking energy: -130.816 Base-Backbone interact. energy: 0.044 local terms energy: -138.625010 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -39.324 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: 334 Temperature: 1.050000 Total energy: -412.047739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.410129 (E_RNA) where: Base-Base interactions energy: -273.414 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.213 local terms energy: -138.783075 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -301.807666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.807666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.213167 (E_RNA) where: Base-Base interactions energy: -178.115 where: short stacking energy: -94.809 Base-Backbone interact. energy: -0.260 local terms energy: -123.838608 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -355.979609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.979609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.035978 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -99.545 Base-Backbone interact. energy: -0.023 local terms energy: -118.767585 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -31.505 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -284.665927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.665927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.866776 (E_RNA) where: Base-Base interactions energy: -193.177 where: short stacking energy: -83.635 Base-Backbone interact. energy: 0.212 local terms energy: -91.901511 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -271.021360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.021360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.309965 (E_RNA) where: Base-Base interactions energy: -154.658 where: short stacking energy: -74.146 Base-Backbone interact. energy: -0.210 local terms energy: -116.441825 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -234.196071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.196071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.374365 (E_RNA) where: Base-Base interactions energy: -132.870 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.531 local terms energy: -100.972825 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -245.072049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.072049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.401582 (E_RNA) where: Base-Base interactions energy: -146.110 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.372 local terms energy: -98.919866 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -448.217162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.217162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.308430 (E_RNA) where: Base-Base interactions energy: -303.700 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.408 local terms energy: -144.200966 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -440.279168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.279168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.342680 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -130.176 Base-Backbone interact. energy: -0.100 local terms energy: -147.010386 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.763 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -435.187861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.187861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.583196 (E_RNA) where: Base-Base interactions energy: -294.060 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.373 local terms energy: -141.150115 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -413.135531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.466364 (E_RNA) where: Base-Base interactions energy: -284.772 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.255 local terms energy: -128.439775 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -323.678238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.678238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.762519 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -101.711 Base-Backbone interact. energy: 0.338 local terms energy: -127.623863 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -354.303872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.303872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.744630 (E_RNA) where: Base-Base interactions energy: -228.822 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.532 local terms energy: -125.390009 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -311.334253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.334253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.571035 (E_RNA) where: Base-Base interactions energy: -198.146 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.109 local terms energy: -113.316179 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -268.418344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.418344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.444200 (E_RNA) where: Base-Base interactions energy: -160.127 where: short stacking energy: -63.463 Base-Backbone interact. energy: 0.103 local terms energy: -108.419754 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -278.340463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.340463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.472898 (E_RNA) where: Base-Base interactions energy: -176.962 where: short stacking energy: -92.683 Base-Backbone interact. energy: -0.038 local terms energy: -101.472992 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -256.333575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.333575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.656838 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -70.536 Base-Backbone interact. energy: -1.113 local terms energy: -98.589063 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -17.969 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -443.073856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.073856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.194998 (E_RNA) where: Base-Base interactions energy: -309.441 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.019 local terms energy: -133.734302 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -39.317 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: 336 Temperature: 0.950000 Total energy: -435.531550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.531550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.908734 (E_RNA) where: Base-Base interactions energy: -284.541 where: short stacking energy: -133.216 Base-Backbone interact. energy: 0.152 local terms energy: -151.520139 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -427.439563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.439563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.589425 (E_RNA) where: Base-Base interactions energy: -282.588 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.046 local terms energy: -144.955441 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -40.926 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -420.192597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.192597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.566294 (E_RNA) where: Base-Base interactions energy: -287.539 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.049 local terms energy: -132.977828 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -362.468185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.468185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.665288 (E_RNA) where: Base-Base interactions energy: -226.581 where: short stacking energy: -98.374 Base-Backbone interact. energy: 0.616 local terms energy: -136.700178 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -305.210564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.210564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.336709 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.288 local terms energy: -107.534824 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -278.677431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.677431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.917038 (E_RNA) where: Base-Base interactions energy: -169.281 where: short stacking energy: -79.598 Base-Backbone interact. energy: -1.013 local terms energy: -108.623760 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -327.784670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.784670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.931637 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -89.264 Base-Backbone interact. energy: 2.198 local terms energy: -107.535660 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -272.080884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.080884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.326637 (E_RNA) where: Base-Base interactions energy: -166.295 where: short stacking energy: -82.118 Base-Backbone interact. energy: 0.790 local terms energy: -106.820928 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -21.636 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: 336 Temperature: 1.350000 Total energy: -258.461718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.461718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.500793 (E_RNA) where: Base-Base interactions energy: -161.386 where: short stacking energy: -63.613 Base-Backbone interact. energy: 0.591 local terms energy: -97.706591 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -447.746332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.746332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.914044 (E_RNA) where: Base-Base interactions energy: -293.911 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.002 local terms energy: -154.000853 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -440.466291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.466291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.488599 (E_RNA) where: Base-Base interactions energy: -293.359 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.006 local terms energy: -147.123158 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -435.023507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.023507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.159447 (E_RNA) where: Base-Base interactions energy: -293.409 where: short stacking energy: -128.422 Base-Backbone interact. energy: -0.015 local terms energy: -141.735958 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -44.380 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: 337 Temperature: 1.050000 Total energy: -427.040698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.040698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.347605 (E_RNA) where: Base-Base interactions energy: -289.190 where: short stacking energy: -125.200 Base-Backbone interact. energy: 0.844 local terms energy: -139.001996 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -39.676 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -366.898901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.898901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.041478 (E_RNA) where: Base-Base interactions energy: -240.175 where: short stacking energy: -97.694 Base-Backbone interact. energy: -0.322 local terms energy: -126.544249 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -28.201 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -292.876258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.876258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.958561 (E_RNA) where: Base-Base interactions energy: -179.821 where: short stacking energy: -86.245 Base-Backbone interact. energy: -0.193 local terms energy: -112.944457 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -274.105363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.105363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.238467 (E_RNA) where: Base-Base interactions energy: -158.313 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.422 local terms energy: -115.504244 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -19.315 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -349.957900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.957900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.253951 (E_RNA) where: Base-Base interactions energy: -233.254 where: short stacking energy: -98.778 Base-Backbone interact. energy: 0.920 local terms energy: -117.920062 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -268.760524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.760524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.996239 (E_RNA) where: Base-Base interactions energy: -168.560 where: short stacking energy: -86.464 Base-Backbone interact. energy: 0.382 local terms energy: -100.818238 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -265.757172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.757172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.050098 (E_RNA) where: Base-Base interactions energy: -163.987 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.309 local terms energy: -101.753750 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -437.732591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.732591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.793691 (E_RNA) where: Base-Base interactions energy: -290.645 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.105 local terms energy: -147.043511 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -435.461526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.461526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.699407 (E_RNA) where: Base-Base interactions energy: -295.147 where: short stacking energy: -135.497 Base-Backbone interact. energy: -0.016 local terms energy: -140.535768 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -431.585490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.585490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.743139 (E_RNA) where: Base-Base interactions energy: -286.596 where: short stacking energy: -134.516 Base-Backbone interact. energy: -0.931 local terms energy: -144.216036 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -426.422717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.422717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.470592 (E_RNA) where: Base-Base interactions energy: -287.068 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.034 local terms energy: -139.367685 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -41.933 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -371.327530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.327530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.476616 (E_RNA) where: Base-Base interactions energy: -248.464 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.019 local terms energy: -122.993509 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -302.875028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.875028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.115141 (E_RNA) where: Base-Base interactions energy: -188.551 where: short stacking energy: -103.158 Base-Backbone interact. energy: -0.153 local terms energy: -114.410836 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -369.740702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.740702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.027288 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.826 local terms energy: -101.271913 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -7.177 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -300.517255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.517255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.604739 (E_RNA) where: Base-Base interactions energy: -188.902 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.529 local terms energy: -111.173762 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -265.089640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.089640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.594629 (E_RNA) where: Base-Base interactions energy: -159.791 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.289 local terms energy: -105.514827 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.053 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -265.760305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.760305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.910163 (E_RNA) where: Base-Base interactions energy: -166.564 where: short stacking energy: -72.520 Base-Backbone interact. energy: -0.279 local terms energy: -99.067091 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -447.430871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.430871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.913189 (E_RNA) where: Base-Base interactions energy: -306.437 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.208 local terms energy: -141.269063 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -42.278 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -439.626500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.626500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.751554 (E_RNA) where: Base-Base interactions energy: -290.852 where: short stacking energy: -125.775 Base-Backbone interact. energy: 0.847 local terms energy: -149.746533 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -41.330 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: 339 Temperature: 1.000000 Total energy: -426.182601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.182601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257432 (E_RNA) where: Base-Base interactions energy: -274.912 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.085 local terms energy: -151.261392 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -41.500 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -395.514690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.514690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.539670 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.048 local terms energy: -127.673922 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -35.374 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -401.330538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.330538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.694110 (E_RNA) where: Base-Base interactions energy: -275.247 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.099 local terms energy: -126.347847 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.897 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -357.148734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.148734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.760293 (E_RNA) where: Base-Base interactions energy: -237.191 where: short stacking energy: -99.967 Base-Backbone interact. energy: 0.033 local terms energy: -120.602656 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -289.058778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.058778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.301137 (E_RNA) where: Base-Base interactions energy: -174.387 where: short stacking energy: -82.405 Base-Backbone interact. energy: 0.080 local terms energy: -114.994559 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -258.332357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.332357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.506623 (E_RNA) where: Base-Base interactions energy: -154.854 where: short stacking energy: -69.201 Base-Backbone interact. energy: -0.184 local terms energy: -103.468188 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -278.960225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.960225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.265578 (E_RNA) where: Base-Base interactions energy: -165.343 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.181 local terms energy: -113.742134 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -266.066723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.066723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.473899 (E_RNA) where: Base-Base interactions energy: -163.244 where: short stacking energy: -83.258 Base-Backbone interact. energy: 0.030 local terms energy: -103.259904 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -446.093033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.093033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.340573 (E_RNA) where: Base-Base interactions energy: -297.937 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.025 local terms energy: -148.379200 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -437.417613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.417613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.496768 (E_RNA) where: Base-Base interactions energy: -294.933 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.406 local terms energy: -142.157841 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -428.708009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.708009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.854296 (E_RNA) where: Base-Base interactions energy: -285.179 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.452 local terms energy: -143.223090 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -381.692834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.692834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.733996 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.080 local terms energy: -130.687759 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -376.880033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.880033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.241904 (E_RNA) where: Base-Base interactions energy: -237.283 where: short stacking energy: -106.552 Base-Backbone interact. energy: -0.164 local terms energy: -139.795075 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -34.294 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: 340 Temperature: 1.150000 Total energy: -399.095327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.095327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.159365 (E_RNA) where: Base-Base interactions energy: -262.830 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.071 local terms energy: -136.257808 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -36.332 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: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -268.529411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.529411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.791107 (E_RNA) where: Base-Base interactions energy: -155.175 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.446 local terms energy: -113.170481 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -268.864141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.864141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.332962 (E_RNA) where: Base-Base interactions energy: -157.917 where: short stacking energy: -71.765 Base-Backbone interact. energy: -0.106 local terms energy: -111.310591 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -249.757084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.757084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.192342 (E_RNA) where: Base-Base interactions energy: -146.050 where: short stacking energy: -74.270 Base-Backbone interact. energy: -0.306 local terms energy: -103.836667 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -257.677116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.677116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.113550 (E_RNA) where: Base-Base interactions energy: -171.920 where: short stacking energy: -74.597 Base-Backbone interact. energy: 0.988 local terms energy: -87.180688 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -21.100 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -454.674388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.674388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.724425 (E_RNA) where: Base-Base interactions energy: -303.135 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.010 local terms energy: -151.578852 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -43.470 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -426.743236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.743236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.801150 (E_RNA) where: Base-Base interactions energy: -293.972 where: short stacking energy: -134.304 Base-Backbone interact. energy: -0.005 local terms energy: -132.824338 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -40.633 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -428.607125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.607125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.168206 (E_RNA) where: Base-Base interactions energy: -290.636 where: short stacking energy: -127.517 Base-Backbone interact. energy: -0.357 local terms energy: -138.175529 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -41.379 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -377.230763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.230763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.479858 (E_RNA) where: Base-Base interactions energy: -248.729 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.020 local terms energy: -128.731041 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -360.608651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.608651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.136518 (E_RNA) where: Base-Base interactions energy: -227.836 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.893 local terms energy: -132.406831 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -391.710031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.710031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.903108 (E_RNA) where: Base-Base interactions energy: -259.223 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.490 local terms energy: -132.190259 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -304.857897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.857897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.301595 (E_RNA) where: Base-Base interactions energy: -184.347 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.061 local terms energy: -120.893006 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -277.631158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.631158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.760840 (E_RNA) where: Base-Base interactions energy: -182.285 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.066 local terms energy: -95.409234 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -18.756 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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -263.779578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.779578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.545454 (E_RNA) where: Base-Base interactions energy: -164.395 where: short stacking energy: -79.115 Base-Backbone interact. energy: 1.553 local terms energy: -101.703453 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -20.104 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -273.133921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.133921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.271272 (E_RNA) where: Base-Base interactions energy: -165.118 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.047 local terms energy: -108.106153 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -445.939695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.939695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.039105 (E_RNA) where: Base-Base interactions energy: -298.304 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.069 local terms energy: -147.666509 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -43.057 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: 342 Temperature: 0.950000 Total energy: -439.084376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.084376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.127370 (E_RNA) where: Base-Base interactions energy: -291.244 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.073 local terms energy: -147.810724 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -39.667 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -428.733841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.733841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.917746 (E_RNA) where: Base-Base interactions energy: -293.290 where: short stacking energy: -133.069 Base-Backbone interact. energy: -0.003 local terms energy: -135.624754 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -389.191370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.191370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.545710 (E_RNA) where: Base-Base interactions energy: -257.870 where: short stacking energy: -111.888 Base-Backbone interact. energy: 0.896 local terms energy: -132.571813 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -401.674314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.674314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.814043 (E_RNA) where: Base-Base interactions energy: -274.774 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.039 local terms energy: -127.000825 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -38.463 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -357.165587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.165587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.552506 (E_RNA) where: Base-Base interactions energy: -230.604 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.327 local terms energy: -126.621917 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -29.567 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -284.287571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.287571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.340030 (E_RNA) where: Base-Base interactions energy: -176.811 where: short stacking energy: -79.168 Base-Backbone interact. energy: 0.042 local terms energy: -107.570366 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -286.920728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.920728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.931254 (E_RNA) where: Base-Base interactions energy: -178.349 where: short stacking energy: -82.227 Base-Backbone interact. energy: -0.256 local terms energy: -108.326434 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -23.434 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: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -271.375322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.375322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.787079 (E_RNA) where: Base-Base interactions energy: -161.298 where: short stacking energy: -79.349 Base-Backbone interact. energy: -1.595 local terms energy: -108.894230 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -254.526333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.526333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.603342 (E_RNA) where: Base-Base interactions energy: -151.223 where: short stacking energy: -69.757 Base-Backbone interact. energy: 0.303 local terms energy: -103.683310 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -440.969747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.368602 (E_RNA) where: Base-Base interactions energy: -296.684 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.969 local terms energy: -143.715423 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -428.305752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.305752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.623762 (E_RNA) where: Base-Base interactions energy: -285.457 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.482 local terms energy: -142.684230 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -41.125 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -413.907271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.907271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.526188 (E_RNA) where: Base-Base interactions energy: -280.805 where: short stacking energy: -116.105 Base-Backbone interact. energy: 0.054 local terms energy: -133.774969 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -37.716 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -420.504499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.504499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.567471 (E_RNA) where: Base-Base interactions energy: -285.009 where: short stacking energy: -124.839 Base-Backbone interact. energy: -0.164 local terms energy: -135.394172 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -363.653942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.653942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909712 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -98.586 Base-Backbone interact. energy: 0.940 local terms energy: -123.281700 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -360.112615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.112615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.639892 (E_RNA) where: Base-Base interactions energy: -234.384 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.718 local terms energy: -125.537244 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -294.649371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.005413 (E_RNA) where: Base-Base interactions energy: -182.320 where: short stacking energy: -82.716 Base-Backbone interact. energy: 3.199 local terms energy: -115.884053 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -20.989 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: 343 Temperature: 1.250000 Total energy: -288.425591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.425591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.685947 (E_RNA) where: Base-Base interactions energy: -169.538 where: short stacking energy: -77.310 Base-Backbone interact. energy: 1.787 local terms energy: -120.935022 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -29.442 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: 343 Temperature: 1.300000 Total energy: -274.520478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.520478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.737433 (E_RNA) where: Base-Base interactions energy: -161.201 where: short stacking energy: -78.949 Base-Backbone interact. energy: -0.146 local terms energy: -113.390566 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -250.278158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.278158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902159 (E_RNA) where: Base-Base interactions energy: -150.235 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.461 local terms energy: -100.207026 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -17.433 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: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -441.780882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.780882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.902008 (E_RNA) where: Base-Base interactions energy: -294.859 where: short stacking energy: -137.289 Base-Backbone interact. energy: -0.034 local terms energy: -147.009612 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -44.117 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: 344 Temperature: 0.950000 Total energy: -437.087996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.087996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.373549 (E_RNA) where: Base-Base interactions energy: -292.800 where: short stacking energy: -142.807 Base-Backbone interact. energy: 0.420 local terms energy: -144.993696 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -428.451978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.451978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.527072 (E_RNA) where: Base-Base interactions energy: -281.936 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.020 local terms energy: -146.571854 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -40.809 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: 344 Temperature: 1.050000 Total energy: -408.772189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.772189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.100398 (E_RNA) where: Base-Base interactions energy: -265.490 where: short stacking energy: -114.339 Base-Backbone interact. energy: -0.671 local terms energy: -142.939745 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -391.279559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.279559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.557510 (E_RNA) where: Base-Base interactions energy: -265.905 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.227 local terms energy: -125.425445 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -34.439 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -386.094363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.094363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.157223 (E_RNA) where: Base-Base interactions energy: -254.615 where: short stacking energy: -111.471 Base-Backbone interact. energy: 0.748 local terms energy: -132.290011 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -294.354413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.354413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.038998 (E_RNA) where: Base-Base interactions energy: -168.016 where: short stacking energy: -78.075 Base-Backbone interact. energy: -0.069 local terms energy: -126.953596 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -267.122911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.122911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.438481 (E_RNA) where: Base-Base interactions energy: -168.434 where: short stacking energy: -71.570 Base-Backbone interact. energy: -1.262 local terms energy: -97.743061 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -267.245449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.245449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.422932 (E_RNA) where: Base-Base interactions energy: -153.187 where: short stacking energy: -67.542 Base-Backbone interact. energy: 0.070 local terms energy: -114.306014 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -14.869 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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -258.154988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.154988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.435197 (E_RNA) where: Base-Base interactions energy: -162.943 where: short stacking energy: -85.865 Base-Backbone interact. energy: 0.203 local terms energy: -95.695161 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -452.296685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.296685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.325940 (E_RNA) where: Base-Base interactions energy: -298.287 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.017 local terms energy: -154.022129 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -44.010 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: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -437.798092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.798092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.894645 (E_RNA) where: Base-Base interactions energy: -298.353 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.011 local terms energy: -139.530111 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -423.547360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.547360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.689281 (E_RNA) where: Base-Base interactions energy: -276.823 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.047 local terms energy: -146.819178 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -425.255031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.255031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.488352 (E_RNA) where: Base-Base interactions energy: -276.772 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.028 local terms energy: -148.688534 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -41.497 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -363.993183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.993183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.098145 (E_RNA) where: Base-Base interactions energy: -256.640 where: short stacking energy: -111.569 Base-Backbone interact. energy: 0.199 local terms energy: -107.657238 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -366.444496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.983604 (E_RNA) where: Base-Base interactions energy: -242.136 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.038 local terms energy: -124.810286 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -316.853466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.853466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.128867 (E_RNA) where: Base-Base interactions energy: -198.120 where: short stacking energy: -99.382 Base-Backbone interact. energy: -0.305 local terms energy: -118.704168 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -31.094 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: 345 Temperature: 1.250000 Total energy: -272.722766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.722766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.047748 (E_RNA) where: Base-Base interactions energy: -171.050 where: short stacking energy: -73.707 Base-Backbone interact. energy: -0.726 local terms energy: -101.272352 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -18.953 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -239.342455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.342455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.527788 (E_RNA) where: Base-Base interactions energy: -143.163 where: short stacking energy: -64.468 Base-Backbone interact. energy: -0.219 local terms energy: -96.146140 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -253.710968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.710968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.057768 (E_RNA) where: Base-Base interactions energy: -132.806 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.434 local terms energy: -120.818064 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -23.121 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -447.434561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.434561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.466488 (E_RNA) where: Base-Base interactions energy: -291.162 where: short stacking energy: -128.777 Base-Backbone interact. energy: -0.054 local terms energy: -156.250659 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -44.118 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: 346 Temperature: 0.950000 Total energy: -434.264063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.264063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.354983 (E_RNA) where: Base-Base interactions energy: -294.561 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.100 local terms energy: -139.693888 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -428.701870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.701870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.713452 (E_RNA) where: Base-Base interactions energy: -290.448 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.014 local terms energy: -138.251630 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -34.765 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -411.027388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.027388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.034738 (E_RNA) where: Base-Base interactions energy: -282.978 where: short stacking energy: -116.419 Base-Backbone interact. energy: 0.279 local terms energy: -128.335761 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.231 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: 346 Temperature: 1.100000 Total energy: -370.009442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.009442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.329046 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -107.583 Base-Backbone interact. energy: 0.094 local terms energy: -126.930478 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -352.229711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.554701 (E_RNA) where: Base-Base interactions energy: -231.722 where: short stacking energy: -95.700 Base-Backbone interact. energy: -0.088 local terms energy: -120.744584 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -287.626464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.626464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.985793 (E_RNA) where: Base-Base interactions energy: -169.196 where: short stacking energy: -85.649 Base-Backbone interact. energy: -0.158 local terms energy: -118.631974 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -268.669319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.669319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.876155 (E_RNA) where: Base-Base interactions energy: -165.303 where: short stacking energy: -81.466 Base-Backbone interact. energy: -0.932 local terms energy: -102.640722 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -19.812 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -262.679679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.744742 (E_RNA) where: Base-Base interactions energy: -180.612 where: short stacking energy: -96.112 Base-Backbone interact. energy: -0.273 local terms energy: -81.860401 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -239.574735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.574735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.691177 (E_RNA) where: Base-Base interactions energy: -151.369 where: short stacking energy: -58.177 Base-Backbone interact. energy: -0.939 local terms energy: -87.382942 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -13.557 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -448.927442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.927442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.120450 (E_RNA) where: Base-Base interactions energy: -300.217 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.006 local terms energy: -148.898235 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -444.858513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.858513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.897191 (E_RNA) where: Base-Base interactions energy: -294.506 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.059 local terms energy: -150.332427 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -436.163691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.163691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.300298 (E_RNA) where: Base-Base interactions energy: -288.615 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.067 local terms energy: -147.618208 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -40.513 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: 347 Temperature: 1.050000 Total energy: -411.801296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.801296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.259297 (E_RNA) where: Base-Base interactions energy: -283.999 where: short stacking energy: -113.551 Base-Backbone interact. energy: -0.270 local terms energy: -127.990532 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -33.561 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -384.073887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.166057 (E_RNA) where: Base-Base interactions energy: -266.193 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.009 local terms energy: -117.964563 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -356.627099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.627099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.763105 (E_RNA) where: Base-Base interactions energy: -234.300 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.118 local terms energy: -122.345102 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -291.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.457349 (E_RNA) where: Base-Base interactions energy: -176.270 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.046 local terms energy: -115.141843 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -297.606208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.606208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.664731 (E_RNA) where: Base-Base interactions energy: -193.720 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.146 local terms energy: -103.798573 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -14.919 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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -289.331218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.331218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.654300 (E_RNA) where: Base-Base interactions energy: -191.769 where: short stacking energy: -89.941 Base-Backbone interact. energy: -0.549 local terms energy: -97.337123 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -247.587857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.587857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.943151 (E_RNA) where: Base-Base interactions energy: -140.714 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.241 local terms energy: -106.987646 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -444.564309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.564309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.829197 (E_RNA) where: Base-Base interactions energy: -305.423 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.010 local terms energy: -139.396301 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.802 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -439.526795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.526795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.598521 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -132.266 Base-Backbone interact. energy: 0.277 local terms energy: -149.501664 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -39.264 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -445.370763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.370763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.414431 (E_RNA) where: Base-Base interactions energy: -303.208 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.041 local terms energy: -142.164927 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -406.744798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.744798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.797332 (E_RNA) where: Base-Base interactions energy: -265.272 where: short stacking energy: -115.279 Base-Backbone interact. energy: -0.330 local terms energy: -141.195433 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -32.684 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -383.249806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.249806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.767677 (E_RNA) where: Base-Base interactions energy: -248.182 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.026 local terms energy: -135.560227 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -363.948180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.948180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.072541 (E_RNA) where: Base-Base interactions energy: -236.919 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.168 local terms energy: -126.984687 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -29.814 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: 348 Temperature: 1.200000 Total energy: -292.317997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.317997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.764955 (E_RNA) where: Base-Base interactions energy: -175.677 where: short stacking energy: -91.726 Base-Backbone interact. energy: 1.144 local terms energy: -118.231854 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -26.035 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -272.606201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.606201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.041962 (E_RNA) where: Base-Base interactions energy: -173.134 where: short stacking energy: -90.585 Base-Backbone interact. energy: 0.139 local terms energy: -100.046097 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -259.572418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.572418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.188978 (E_RNA) where: Base-Base interactions energy: -159.045 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.140 local terms energy: -101.004206 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -250.649302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.649302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.895601 (E_RNA) where: Base-Base interactions energy: -145.580 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.254 local terms energy: -105.061722 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -439.667852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.667852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.723094 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.893 local terms energy: -150.956620 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -43.647 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -440.691804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.691804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.762548 (E_RNA) where: Base-Base interactions energy: -295.418 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.012 local terms energy: -145.332240 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -39.586 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: 349 Temperature: 1.000000 Total energy: -416.267848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.267848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.272117 (E_RNA) where: Base-Base interactions energy: -282.641 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.020 local terms energy: -133.611688 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -39.315 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -409.603427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.603427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.774930 (E_RNA) where: Base-Base interactions energy: -283.837 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.230 local terms energy: -125.707942 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -42.679 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: 349 Temperature: 1.100000 Total energy: -364.887964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.887964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.123396 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.452 local terms energy: -121.198742 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -356.629994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.629994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099391 (E_RNA) where: Base-Base interactions energy: -235.617 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.228 local terms energy: -121.254368 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -36.816 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -286.119097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.119097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.390167 (E_RNA) where: Base-Base interactions energy: -173.577 where: short stacking energy: -80.802 Base-Backbone interact. energy: -0.567 local terms energy: -112.246401 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -19.567 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -286.325157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.325157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.388775 (E_RNA) where: Base-Base interactions energy: -170.523 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.104 local terms energy: -115.762104 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -257.501373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.501373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.921655 (E_RNA) where: Base-Base interactions energy: -159.468 where: short stacking energy: -61.955 Base-Backbone interact. energy: 1.390 local terms energy: -99.844116 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -241.566856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.566856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.863999 (E_RNA) where: Base-Base interactions energy: -141.939 where: short stacking energy: -59.458 Base-Backbone interact. energy: 0.322 local terms energy: -100.247030 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -446.625734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.625734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.671754 (E_RNA) where: Base-Base interactions energy: -308.720 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.258 local terms energy: -137.693921 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.819 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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -437.106647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.106647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.318103 (E_RNA) where: Base-Base interactions energy: -288.976 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.684 local terms energy: -147.657590 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -43.400 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: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -423.985965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.985965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.391909 (E_RNA) where: Base-Base interactions energy: -291.833 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.223 local terms energy: -132.336545 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -415.232891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.232891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.384767 (E_RNA) where: Base-Base interactions energy: -275.736 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.352 local terms energy: -139.297268 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -40.074 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -364.099511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.099511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.129428 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.053 local terms energy: -109.050392 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -29.300 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -358.873231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.873231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.893897 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -99.948 Base-Backbone interact. energy: -0.014 local terms energy: -117.320783 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -26.965 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: 350 Temperature: 1.200000 Total energy: -321.518394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.518394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980622 (E_RNA) where: Base-Base interactions energy: -215.948 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.926 local terms energy: -105.106679 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -28.540 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -278.622423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.622423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.755765 (E_RNA) where: Base-Base interactions energy: -155.881 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.771 local terms energy: -122.104639 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -23.669 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: 350 Temperature: 1.300000 Total energy: -266.394892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.394892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.773020 (E_RNA) where: Base-Base interactions energy: -153.478 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.356 local terms energy: -112.939842 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -242.581437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.581437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.812250 (E_RNA) where: Base-Base interactions energy: -145.600 where: short stacking energy: -63.633 Base-Backbone interact. energy: -0.298 local terms energy: -96.914053 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -2.040 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -444.030205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.030205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.129808 (E_RNA) where: Base-Base interactions energy: -299.771 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.004 local terms energy: -144.354342 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -44.818 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -435.883415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.883415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.955923 (E_RNA) where: Base-Base interactions energy: -287.123 where: short stacking energy: -127.941 Base-Backbone interact. energy: -0.122 local terms energy: -148.710233 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -437.234468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.234468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.316562 (E_RNA) where: Base-Base interactions energy: -289.986 where: short stacking energy: -126.624 Base-Backbone interact. energy: -0.040 local terms energy: -147.291020 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -412.476288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.476288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.476288 (E_RNA) where: Base-Base interactions energy: -276.573 where: short stacking energy: -123.622 Base-Backbone interact. energy: -0.153 local terms energy: -135.750103 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -387.157343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.157343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.391635 (E_RNA) where: Base-Base interactions energy: -271.882 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.052 local terms energy: -115.457415 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -36.169 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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -380.947671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.947671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.274981 (E_RNA) where: Base-Base interactions energy: -263.564 where: short stacking energy: -112.291 Base-Backbone interact. energy: -0.458 local terms energy: -117.252995 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -290.736426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.736426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.902673 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -87.303 Base-Backbone interact. energy: 0.825 local terms energy: -110.317883 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -28.172 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: 351 Temperature: 1.250000 Total energy: -268.893138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.893138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.972711 (E_RNA) where: Base-Base interactions energy: -165.812 where: short stacking energy: -75.594 Base-Backbone interact. energy: 1.392 local terms energy: -104.553096 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -269.783034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.783034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.903746 (E_RNA) where: Base-Base interactions energy: -175.089 where: short stacking energy: -80.788 Base-Backbone interact. energy: 0.278 local terms energy: -95.093451 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -15.678 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -259.658978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.658978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.885319 (E_RNA) where: Base-Base interactions energy: -151.521 where: short stacking energy: -68.522 Base-Backbone interact. energy: 1.967 local terms energy: -110.331268 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -445.279254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.279254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.290114 (E_RNA) where: Base-Base interactions energy: -298.758 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.024 local terms energy: -146.508152 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.082 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -439.576579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.576579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.856059 (E_RNA) where: Base-Base interactions energy: -295.736 where: short stacking energy: -138.638 Base-Backbone interact. energy: -0.043 local terms energy: -144.076544 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -38.887 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -431.594644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.594644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.672766 (E_RNA) where: Base-Base interactions energy: -297.844 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.066 local terms energy: -133.762720 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -423.073996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.073996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.214626 (E_RNA) where: Base-Base interactions energy: -280.510 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.027 local terms energy: -142.677317 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -41.456 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: 352 Temperature: 1.100000 Total energy: -397.531615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.531615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.688468 (E_RNA) where: Base-Base interactions energy: -267.260 where: short stacking energy: -110.915 Base-Backbone interact. energy: -0.387 local terms energy: -130.041898 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -39.312 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -357.967604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.967604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.076406 (E_RNA) where: Base-Base interactions energy: -241.629 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.102 local terms energy: -116.345093 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -32.416 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -292.052439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.052439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.094264 (E_RNA) where: Base-Base interactions energy: -191.303 where: short stacking energy: -97.830 Base-Backbone interact. energy: -0.040 local terms energy: -100.751420 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -265.532605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.532605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.846882 (E_RNA) where: Base-Base interactions energy: -150.565 where: short stacking energy: -71.252 Base-Backbone interact. energy: 0.154 local terms energy: -115.436417 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -18.377 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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -271.068798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.068798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.344451 (E_RNA) where: Base-Base interactions energy: -170.942 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.454 local terms energy: -99.948203 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -261.109660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.109660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.179541 (E_RNA) where: Base-Base interactions energy: -164.287 where: short stacking energy: -76.344 Base-Backbone interact. energy: -1.047 local terms energy: -95.844983 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -446.037252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.037252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.114736 (E_RNA) where: Base-Base interactions energy: -308.972 where: short stacking energy: -130.610 Base-Backbone interact. energy: 1.783 local terms energy: -138.925729 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -40.414 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -434.680256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.680256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.109678 (E_RNA) where: Base-Base interactions energy: -297.083 where: short stacking energy: -139.907 Base-Backbone interact. energy: -0.310 local terms energy: -137.716348 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -41.135 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -434.475022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.475022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.594534 (E_RNA) where: Base-Base interactions energy: -291.576 where: short stacking energy: -128.716 Base-Backbone interact. energy: 0.768 local terms energy: -143.785776 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -400.095813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.095813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.202147 (E_RNA) where: Base-Base interactions energy: -270.207 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.039 local terms energy: -129.955806 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -39.990 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: 353 Temperature: 1.100000 Total energy: -403.953069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.953069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.231795 (E_RNA) where: Base-Base interactions energy: -274.800 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.006 local terms energy: -129.425908 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -386.827132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.827132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.254884 (E_RNA) where: Base-Base interactions energy: -266.036 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.017 local terms energy: -121.202604 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.488 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -286.405995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.405995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.602324 (E_RNA) where: Base-Base interactions energy: -176.222 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.306 local terms energy: -110.074390 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -16.390 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -284.371068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.371068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.561491 (E_RNA) where: Base-Base interactions energy: -171.093 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.250 local terms energy: -113.218991 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -265.004611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.004611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.211347 (E_RNA) where: Base-Base interactions energy: -164.350 where: short stacking energy: -86.698 Base-Backbone interact. energy: -0.198 local terms energy: -100.664213 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -238.800750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.800750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.834970 (E_RNA) where: Base-Base interactions energy: -148.576 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.370 local terms energy: -89.888936 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -437.488596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.488596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.538843 (E_RNA) where: Base-Base interactions energy: -292.749 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.094 local terms energy: -144.696157 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -41.090 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -425.070680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.070680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.712122 (E_RNA) where: Base-Base interactions energy: -280.543 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.043 local terms energy: -145.126815 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -430.754268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.862182 (E_RNA) where: Base-Base interactions energy: -298.492 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.115 local terms energy: -132.255857 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -36.341 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: 354 Temperature: 1.050000 Total energy: -395.900061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.900061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.011212 (E_RNA) where: Base-Base interactions energy: -269.486 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.011 local terms energy: -126.514014 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -36.095 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: 354 Temperature: 1.100000 Total energy: -381.480923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.480923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.045840 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -106.301 Base-Backbone interact. energy: 0.285 local terms energy: -122.162542 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -395.875987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.875987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.973920 (E_RNA) where: Base-Base interactions energy: -267.794 where: short stacking energy: -121.208 Base-Backbone interact. energy: 0.459 local terms energy: -128.638667 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -34.967 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: 354 Temperature: 1.200000 Total energy: -298.817654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.817654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.996654 (E_RNA) where: Base-Base interactions energy: -181.769 where: short stacking energy: -84.062 Base-Backbone interact. energy: 0.339 local terms energy: -117.565684 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -255.542230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.542230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.059166 (E_RNA) where: Base-Base interactions energy: -149.275 where: short stacking energy: -71.500 Base-Backbone interact. energy: 0.692 local terms energy: -107.475499 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -253.314820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.314820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.388667 (E_RNA) where: Base-Base interactions energy: -157.799 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.096 local terms energy: -95.493342 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -263.333352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.333352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.276808 (E_RNA) where: Base-Base interactions energy: -156.172 where: short stacking energy: -72.580 Base-Backbone interact. energy: 1.042 local terms energy: -109.147102 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -446.758302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.758302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.947667 (E_RNA) where: Base-Base interactions energy: -291.869 where: short stacking energy: -129.934 Base-Backbone interact. energy: -0.025 local terms energy: -155.053117 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -444.168584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.168584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.219924 (E_RNA) where: Base-Base interactions energy: -294.240 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.374 local terms energy: -149.606631 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -425.033438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.033438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.231630 (E_RNA) where: Base-Base interactions energy: -288.218 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.082 local terms energy: -136.931548 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -36.750 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -384.290386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.290386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.389999 (E_RNA) where: Base-Base interactions energy: -261.475 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.926 local terms energy: -121.988783 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -30.198 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -365.706408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.706408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.810494 (E_RNA) where: Base-Base interactions energy: -251.322 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.958 local terms energy: -113.530955 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -31.930 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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -403.430812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.430812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.481710 (E_RNA) where: Base-Base interactions energy: -281.195 where: short stacking energy: -123.747 Base-Backbone interact. energy: -0.077 local terms energy: -122.209700 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -284.744167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.744167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.139687 (E_RNA) where: Base-Base interactions energy: -169.111 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.865 local terms energy: -115.163504 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -17.858 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -280.854716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.854716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.100375 (E_RNA) where: Base-Base interactions energy: -173.366 where: short stacking energy: -79.793 Base-Backbone interact. energy: -0.107 local terms energy: -107.627234 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -20.848 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -228.023071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.023071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.764074 (E_RNA) where: Base-Base interactions energy: -125.990 where: short stacking energy: -47.497 Base-Backbone interact. energy: 0.297 local terms energy: -103.070535 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -10.984 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -245.314200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.314200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.478948 (E_RNA) where: Base-Base interactions energy: -159.162 where: short stacking energy: -70.071 Base-Backbone interact. energy: 0.292 local terms energy: -86.608766 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -15.289 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -448.989120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.989120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.176948 (E_RNA) where: Base-Base interactions energy: -297.463 where: short stacking energy: -125.228 Base-Backbone interact. energy: 0.933 local terms energy: -152.646569 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -37.346 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: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -438.067464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.067464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.291998 (E_RNA) where: Base-Base interactions energy: -302.616 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.059 local terms energy: -135.616478 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -42.333 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -423.103014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.103014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.314970 (E_RNA) where: Base-Base interactions energy: -278.684 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.014 local terms energy: -144.616887 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -404.536480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.536480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.884419 (E_RNA) where: Base-Base interactions energy: -268.543 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.177 local terms energy: -136.164085 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -33.515 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -419.598825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.598825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.598825 (E_RNA) where: Base-Base interactions energy: -281.226 where: short stacking energy: -123.498 Base-Backbone interact. energy: -0.118 local terms energy: -138.255025 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -39.597 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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -373.994045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.994045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066052 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -107.289 Base-Backbone interact. energy: -1.139 local terms energy: -124.320916 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -35.830 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -283.428689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.428689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.703492 (E_RNA) where: Base-Base interactions energy: -173.698 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.070 local terms energy: -109.935998 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -22.103 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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -275.154739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.154739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.304302 (E_RNA) where: Base-Base interactions energy: -161.486 where: short stacking energy: -83.446 Base-Backbone interact. energy: -0.219 local terms energy: -113.598683 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -256.520338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.520338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.949631 (E_RNA) where: Base-Base interactions energy: -156.802 where: short stacking energy: -78.376 Base-Backbone interact. energy: -1.213 local terms energy: -99.934450 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -266.719207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.719207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.838615 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -59.311 Base-Backbone interact. energy: 0.824 local terms energy: -93.943956 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -447.041425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.041425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.164902 (E_RNA) where: Base-Base interactions energy: -300.253 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.026 local terms energy: -146.886407 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -441.183891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.183891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.183891 (E_RNA) where: Base-Base interactions energy: -291.916 where: short stacking energy: -134.477 Base-Backbone interact. energy: -0.224 local terms energy: -149.043960 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -42.893 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -415.458161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.458161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.579322 (E_RNA) where: Base-Base interactions energy: -271.729 where: short stacking energy: -121.824 Base-Backbone interact. energy: 0.114 local terms energy: -143.964002 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -39.058 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -411.946635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.946635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.978923 (E_RNA) where: Base-Base interactions energy: -264.427 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.027 local terms energy: -147.525608 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -39.611 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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -371.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.748080 (E_RNA) where: Base-Base interactions energy: -246.665 where: short stacking energy: -104.033 Base-Backbone interact. energy: 0.548 local terms energy: -125.631148 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -367.707758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.707758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.973985 (E_RNA) where: Base-Base interactions energy: -264.718 where: short stacking energy: -101.810 Base-Backbone interact. energy: 1.232 local terms energy: -104.488260 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -275.600096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.600096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.153346 (E_RNA) where: Base-Base interactions energy: -162.670 where: short stacking energy: -70.211 Base-Backbone interact. energy: 0.434 local terms energy: -113.917736 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -19.073 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -269.547944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.547944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.740996 (E_RNA) where: Base-Base interactions energy: -161.680 where: short stacking energy: -78.727 Base-Backbone interact. energy: 0.276 local terms energy: -108.337686 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -19.139 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: 357 Temperature: 1.300000 Total energy: -254.717848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.717848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.034402 (E_RNA) where: Base-Base interactions energy: -153.207 where: short stacking energy: -74.648 Base-Backbone interact. energy: 1.476 local terms energy: -103.303504 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -22.178 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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -266.489850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.489850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.660457 (E_RNA) where: Base-Base interactions energy: -158.427 where: short stacking energy: -80.185 Base-Backbone interact. energy: -0.016 local terms energy: -108.217008 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -23.182 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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -442.665364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.665364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.842808 (E_RNA) where: Base-Base interactions energy: -302.659 where: short stacking energy: -135.963 Base-Backbone interact. energy: -0.015 local terms energy: -140.168919 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -432.514258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.514258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.852214 (E_RNA) where: Base-Base interactions energy: -289.804 where: short stacking energy: -133.407 Base-Backbone interact. energy: -0.005 local terms energy: -143.043009 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -39.511 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -429.633309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.633309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.677261 (E_RNA) where: Base-Base interactions energy: -288.028 where: short stacking energy: -128.209 Base-Backbone interact. energy: -0.104 local terms energy: -141.544361 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -407.536762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.536762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.594641 (E_RNA) where: Base-Base interactions energy: -278.609 where: short stacking energy: -118.121 Base-Backbone interact. energy: 0.520 local terms energy: -129.505198 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -40.540 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -375.981930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.981930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.018310 (E_RNA) where: Base-Base interactions energy: -249.408 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.177 local terms energy: -126.433343 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -32.434 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -364.517577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.517577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.828250 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -97.516 Base-Backbone interact. energy: 1.317 local terms energy: -123.375532 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -308.000141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.000141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.050240 (E_RNA) where: Base-Base interactions energy: -194.275 where: short stacking energy: -90.366 Base-Backbone interact. energy: -0.368 local terms energy: -113.407583 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -24.452 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -274.608123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.608123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.789747 (E_RNA) where: Base-Base interactions energy: -179.544 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.832 local terms energy: -94.412990 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -259.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.785702 (E_RNA) where: Base-Base interactions energy: -164.002 where: short stacking energy: -74.984 Base-Backbone interact. energy: -0.348 local terms energy: -95.435849 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -250.021562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.021562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.336236 (E_RNA) where: Base-Base interactions energy: -163.749 where: short stacking energy: -84.300 Base-Backbone interact. energy: -0.056 local terms energy: -86.530637 where: bonds (distance) C4'-P energy: -8.636 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -23.176 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: 359 Temperature: 0.900000 Total energy: -441.877270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.877270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.207240 (E_RNA) where: Base-Base interactions energy: -294.497 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.826 local terms energy: -146.884837 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -44.271 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -439.022966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.022966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.022966 (E_RNA) where: Base-Base interactions energy: -298.804 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.033 local terms energy: -140.186265 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -423.314078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.314078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.354984 (E_RNA) where: Base-Base interactions energy: -291.773 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.427 local terms energy: -131.154475 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -399.191063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.191063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.545241 (E_RNA) where: Base-Base interactions energy: -268.049 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.728 local terms energy: -130.768496 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -358.248381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.248381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.399831 (E_RNA) where: Base-Base interactions energy: -230.964 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.140 local terms energy: -127.296050 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -380.454324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.454324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.328176 (E_RNA) where: Base-Base interactions energy: -256.227 where: short stacking energy: -111.625 Base-Backbone interact. energy: -0.056 local terms energy: -125.045158 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -295.867159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.867159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.946572 (E_RNA) where: Base-Base interactions energy: -174.967 where: short stacking energy: -93.503 Base-Backbone interact. energy: -0.165 local terms energy: -120.814308 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -27.488 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: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -262.520915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.520915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.103682 (E_RNA) where: Base-Base interactions energy: -159.473 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.514 local terms energy: -103.116605 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -254.681176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.681176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.854691 (E_RNA) where: Base-Base interactions energy: -155.096 where: short stacking energy: -74.373 Base-Backbone interact. energy: -1.031 local terms energy: -98.727454 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -253.172761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.172761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.377082 (E_RNA) where: Base-Base interactions energy: -150.207 where: short stacking energy: -69.807 Base-Backbone interact. energy: -1.077 local terms energy: -102.093561 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -448.996017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.996017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.109723 (E_RNA) where: Base-Base interactions energy: -306.185 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.711 local terms energy: -142.213788 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -42.434 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: 360 Temperature: 0.950000 Total energy: -432.513537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.513537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.687686 (E_RNA) where: Base-Base interactions energy: -281.391 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.539 local terms energy: -150.757845 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -42.644 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -430.489508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.489508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.585056 (E_RNA) where: Base-Base interactions energy: -296.026 where: short stacking energy: -132.007 Base-Backbone interact. energy: 0.060 local terms energy: -134.618915 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -38.635 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -409.321989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.321989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.610000 (E_RNA) where: Base-Base interactions energy: -271.807 where: short stacking energy: -128.090 Base-Backbone interact. energy: 1.142 local terms energy: -138.945620 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -378.968543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.968543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.278367 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.808 local terms energy: -131.312653 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -34.383 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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -362.802864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.802864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.317195 (E_RNA) where: Base-Base interactions energy: -241.279 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.096 local terms energy: -121.941565 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -278.219201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.219201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.278505 (E_RNA) where: Base-Base interactions energy: -175.683 where: short stacking energy: -76.655 Base-Backbone interact. energy: 0.190 local terms energy: -102.785329 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -258.547806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.547806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.619601 (E_RNA) where: Base-Base interactions energy: -155.093 where: short stacking energy: -73.106 Base-Backbone interact. energy: -0.170 local terms energy: -103.356714 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -264.716995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.716995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.822823 (E_RNA) where: Base-Base interactions energy: -156.605 where: short stacking energy: -72.577 Base-Backbone interact. energy: -0.283 local terms energy: -107.934590 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -254.115624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.115624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.343469 (E_RNA) where: Base-Base interactions energy: -154.367 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.246 local terms energy: -99.730472 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -446.655562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.655562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.959938 (E_RNA) where: Base-Base interactions energy: -296.893 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.012 local terms energy: -150.054912 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -42.702 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -440.040737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.040737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235766 (E_RNA) where: Base-Base interactions energy: -303.340 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.041 local terms energy: -136.855526 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -432.388308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.388308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.606525 (E_RNA) where: Base-Base interactions energy: -289.524 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.268 local terms energy: -142.814198 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -415.202342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.202342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.424632 (E_RNA) where: Base-Base interactions energy: -283.579 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.024 local terms energy: -131.822084 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -389.481641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.481641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.782987 (E_RNA) where: Base-Base interactions energy: -266.812 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.157 local terms energy: -122.813859 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -36.373 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -338.519427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.519427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.981949 (E_RNA) where: Base-Base interactions energy: -221.212 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.039 local terms energy: -117.731593 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -32.798 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: 361 Temperature: 1.200000 Total energy: -287.674479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.674479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.001654 (E_RNA) where: Base-Base interactions energy: -168.057 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.193 local terms energy: -119.751707 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -24.436 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: 361 Temperature: 1.250000 Total energy: -276.948960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.948960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.186509 (E_RNA) where: Base-Base interactions energy: -180.831 where: short stacking energy: -81.521 Base-Backbone interact. energy: 0.150 local terms energy: -96.505199 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -268.840092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.840092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.129235 (E_RNA) where: Base-Base interactions energy: -175.444 where: short stacking energy: -83.945 Base-Backbone interact. energy: -1.887 local terms energy: -91.797410 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -17.586 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -257.335103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.335103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.472965 (E_RNA) where: Base-Base interactions energy: -162.226 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.381 local terms energy: -94.866221 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -438.911799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.911799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.930012 (E_RNA) where: Base-Base interactions energy: -293.810 where: short stacking energy: -125.093 Base-Backbone interact. energy: -0.272 local terms energy: -144.847911 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -39.779 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -435.266958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.266958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.499543 (E_RNA) where: Base-Base interactions energy: -294.223 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.079 local terms energy: -141.197940 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -421.691036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.691036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.837232 (E_RNA) where: Base-Base interactions energy: -280.556 where: short stacking energy: -132.082 Base-Backbone interact. energy: -0.014 local terms energy: -141.267879 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -41.071 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -426.318083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.318083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.533569 (E_RNA) where: Base-Base interactions energy: -284.420 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.044 local terms energy: -142.069611 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -40.797 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: 362 Temperature: 1.100000 Total energy: -399.360689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.360689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.713399 (E_RNA) where: Base-Base interactions energy: -268.251 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.089 local terms energy: -131.373331 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.116 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -349.184965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.184965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.188998 (E_RNA) where: Base-Base interactions energy: -241.763 where: short stacking energy: -101.290 Base-Backbone interact. energy: 1.323 local terms energy: -108.748792 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -264.612272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.612272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.779689 (E_RNA) where: Base-Base interactions energy: -162.152 where: short stacking energy: -76.971 Base-Backbone interact. energy: 1.728 local terms energy: -104.355017 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -264.325838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.459763 (E_RNA) where: Base-Base interactions energy: -168.367 where: short stacking energy: -72.103 Base-Backbone interact. energy: -0.992 local terms energy: -95.101539 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -11.483 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -275.592076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.592076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.118376 (E_RNA) where: Base-Base interactions energy: -166.485 where: short stacking energy: -77.697 Base-Backbone interact. energy: -1.579 local terms energy: -108.054499 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -22.157 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: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -232.831586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.831586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.886650 (E_RNA) where: Base-Base interactions energy: -143.130 where: short stacking energy: -58.485 Base-Backbone interact. energy: -1.273 local terms energy: -88.482902 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -437.194130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.194130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.332546 (E_RNA) where: Base-Base interactions energy: -296.025 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.083 local terms energy: -141.224092 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -445.383218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.383218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.559498 (E_RNA) where: Base-Base interactions energy: -301.639 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.045 local terms energy: -143.875172 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -430.989063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.989063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.991017 (E_RNA) where: Base-Base interactions energy: -287.970 where: short stacking energy: -132.440 Base-Backbone interact. energy: -0.238 local terms energy: -142.782859 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -411.518384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.518384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.550330 (E_RNA) where: Base-Base interactions energy: -271.356 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.228 local terms energy: -139.966955 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -38.422 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: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -425.846182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.846182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.870372 (E_RNA) where: Base-Base interactions energy: -293.617 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.059 local terms energy: -132.194720 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -345.630087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.630087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.157658 (E_RNA) where: Base-Base interactions energy: -230.357 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.205 local terms energy: -115.596087 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -266.127380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.127380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.481622 (E_RNA) where: Base-Base interactions energy: -163.977 where: short stacking energy: -83.426 Base-Backbone interact. energy: -0.325 local terms energy: -102.179431 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -280.988908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.988908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.988908 (E_RNA) where: Base-Base interactions energy: -173.835 where: short stacking energy: -70.859 Base-Backbone interact. energy: 0.169 local terms energy: -107.322903 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -19.350 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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -255.255718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.255718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.015733 (E_RNA) where: Base-Base interactions energy: -155.838 where: short stacking energy: -61.808 Base-Backbone interact. energy: 0.245 local terms energy: -100.422967 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -249.665127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.665127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.305031 (E_RNA) where: Base-Base interactions energy: -157.891 where: short stacking energy: -71.772 Base-Backbone interact. energy: -0.372 local terms energy: -92.041480 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -13.928 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -436.342243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.342243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.438434 (E_RNA) where: Base-Base interactions energy: -286.683 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.076 local terms energy: -149.679457 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -440.228420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.228420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.459054 (E_RNA) where: Base-Base interactions energy: -286.823 where: short stacking energy: -129.862 Base-Backbone interact. energy: -0.038 local terms energy: -153.598279 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -407.778426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.778426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.831727 (E_RNA) where: Base-Base interactions energy: -262.810 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.468 local terms energy: -144.554040 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -36.984 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: 364 Temperature: 1.050000 Total energy: -427.259800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.259800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.512030 (E_RNA) where: Base-Base interactions energy: -293.705 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.050 local terms energy: -133.756734 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -40.475 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: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -422.106142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.106142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.302181 (E_RNA) where: Base-Base interactions energy: -290.495 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.081 local terms energy: -131.727081 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -41.748 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: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -327.616612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.616612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.816897 (E_RNA) where: Base-Base interactions energy: -229.456 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.168 local terms energy: -98.193011 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -17.663 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: 364 Temperature: 1.200000 Total energy: -294.998805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.998805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.292948 (E_RNA) where: Base-Base interactions energy: -186.028 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.195 local terms energy: -109.070117 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -244.965264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.965264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.090208 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -58.087 Base-Backbone interact. energy: 2.341 local terms energy: -100.106182 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -242.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.925253 (E_RNA) where: Base-Base interactions energy: -147.931 where: short stacking energy: -61.840 Base-Backbone interact. energy: 0.022 local terms energy: -95.015861 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -16.040 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -247.840431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.840431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.100090 (E_RNA) where: Base-Base interactions energy: -149.734 where: short stacking energy: -67.486 Base-Backbone interact. energy: -0.731 local terms energy: -97.635711 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -13.842 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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -434.652890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.652890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.672962 (E_RNA) where: Base-Base interactions energy: -301.417 where: short stacking energy: -130.338 Base-Backbone interact. energy: -0.023 local terms energy: -133.232558 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -432.546614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.546614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.013532 (E_RNA) where: Base-Base interactions energy: -286.329 where: short stacking energy: -126.989 Base-Backbone interact. energy: -0.102 local terms energy: -146.582556 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -41.610 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: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -416.773468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.773468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.807095 (E_RNA) where: Base-Base interactions energy: -285.253 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.026 local terms energy: -131.527931 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -413.389950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.389950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.426676 (E_RNA) where: Base-Base interactions energy: -276.848 where: short stacking energy: -125.270 Base-Backbone interact. energy: -0.084 local terms energy: -136.494449 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -38.607 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -416.476144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.476144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.769859 (E_RNA) where: Base-Base interactions energy: -294.114 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.168 local terms energy: -122.487817 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -36.794 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: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -300.521442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.735132 (E_RNA) where: Base-Base interactions energy: -174.770 where: short stacking energy: -103.810 Base-Backbone interact. energy: -0.867 local terms energy: -125.097712 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -348.295860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.295860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.355476 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.273 local terms energy: -105.058125 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -251.095186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.095186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.163343 (E_RNA) where: Base-Base interactions energy: -164.458 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.208 local terms energy: -86.497712 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -15.962 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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -237.746386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.746386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.136815 (E_RNA) where: Base-Base interactions energy: -151.039 where: short stacking energy: -63.441 Base-Backbone interact. energy: -0.732 local terms energy: -86.366510 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -9.486 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -245.216879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.216879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.655126 (E_RNA) where: Base-Base interactions energy: -144.418 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.114 local terms energy: -101.122744 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -448.747195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.747195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.775608 (E_RNA) where: Base-Base interactions energy: -298.035 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.673 local terms energy: -150.067559 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -431.939633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.939633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.042230 (E_RNA) where: Base-Base interactions energy: -282.522 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.004 local terms energy: -149.516380 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.911 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: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -421.723338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.723338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.207645 (E_RNA) where: Base-Base interactions energy: -283.778 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.008 local terms energy: -138.421480 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -44.212 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: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -406.568581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.568581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.217997 (E_RNA) where: Base-Base interactions energy: -273.384 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.605 local terms energy: -133.228955 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -37.609 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: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -400.374825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.374825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.530934 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.022 local terms energy: -130.979178 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -39.043 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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -305.527671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.527671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.941255 (E_RNA) where: Base-Base interactions energy: -187.664 where: short stacking energy: -92.281 Base-Backbone interact. energy: 0.337 local terms energy: -118.613489 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -251.462280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.462280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.984485 (E_RNA) where: Base-Base interactions energy: -155.293 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.415 local terms energy: -96.276387 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -4.896 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -340.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.811422 (E_RNA) where: Base-Base interactions energy: -240.074 where: short stacking energy: -88.680 Base-Backbone interact. energy: -1.190 local terms energy: -99.546834 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -265.416813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.416813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.723170 (E_RNA) where: Base-Base interactions energy: -168.408 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.242 local terms energy: -97.072540 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -21.706 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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -238.235496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.664020 (E_RNA) where: Base-Base interactions energy: -151.957 where: short stacking energy: -66.910 Base-Backbone interact. energy: -1.540 local terms energy: -85.166912 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -437.582002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.582002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.612842 (E_RNA) where: Base-Base interactions energy: -298.531 where: short stacking energy: -129.163 Base-Backbone interact. energy: -0.416 local terms energy: -138.666328 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -40.751 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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -433.039229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.039229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.403865 (E_RNA) where: Base-Base interactions energy: -298.377 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.002 local terms energy: -135.025144 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -41.991 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: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -414.340024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.340024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.738543 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -123.498 Base-Backbone interact. energy: -0.302 local terms energy: -137.264260 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -399.952591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.952591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050253 (E_RNA) where: Base-Base interactions energy: -274.866 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.361 local terms energy: -124.823163 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -402.756167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.756167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870749 (E_RNA) where: Base-Base interactions energy: -271.070 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.062 local terms energy: -131.739602 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -38.644 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -331.191428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.218997 (E_RNA) where: Base-Base interactions energy: -209.226 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.768 local terms energy: -121.224996 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -27.695 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -280.289578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.289578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.314695 (E_RNA) where: Base-Base interactions energy: -171.770 where: short stacking energy: -90.567 Base-Backbone interact. energy: 1.845 local terms energy: -110.389852 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -22.705 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -283.075085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.152230 (E_RNA) where: Base-Base interactions energy: -171.965 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.606 local terms energy: -110.581226 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -292.898374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.898374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.034449 (E_RNA) where: Base-Base interactions energy: -188.232 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.841 local terms energy: -103.961270 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -250.498335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.498335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.200997 (E_RNA) where: Base-Base interactions energy: -155.400 where: short stacking energy: -66.859 Base-Backbone interact. energy: 0.515 local terms energy: -96.315965 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -14.432 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -447.066822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.066822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.071923 (E_RNA) where: Base-Base interactions energy: -293.994 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.337 local terms energy: -152.741772 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -40.895 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -428.723241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.723241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.647645 (E_RNA) where: Base-Base interactions energy: -292.343 where: short stacking energy: -127.822 Base-Backbone interact. energy: -0.115 local terms energy: -137.190056 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -38.551 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -412.346567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.346567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.520963 (E_RNA) where: Base-Base interactions energy: -274.780 where: short stacking energy: -131.301 Base-Backbone interact. energy: -0.008 local terms energy: -137.732629 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -418.604716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.604716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.689689 (E_RNA) where: Base-Base interactions energy: -282.881 where: short stacking energy: -122.684 Base-Backbone interact. energy: -1.419 local terms energy: -134.390009 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.880 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: 368 Temperature: 1.100000 Total energy: -410.863707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.863707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.959274 (E_RNA) where: Base-Base interactions energy: -281.175 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.159 local terms energy: -129.625463 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -330.023136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.023136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.506864 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -98.362 Base-Backbone interact. energy: -0.118 local terms energy: -113.177527 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -28.842 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -290.800961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.069084 (E_RNA) where: Base-Base interactions energy: -179.029 where: short stacking energy: -88.765 Base-Backbone interact. energy: 2.486 local terms energy: -114.526619 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -273.442940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.788007 (E_RNA) where: Base-Base interactions energy: -161.691 where: short stacking energy: -69.312 Base-Backbone interact. energy: -0.521 local terms energy: -111.575319 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -258.900398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.900398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.431188 (E_RNA) where: Base-Base interactions energy: -157.630 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.032 local terms energy: -101.769569 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -231.229098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.229098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.415560 (E_RNA) where: Base-Base interactions energy: -147.949 where: short stacking energy: -56.900 Base-Backbone interact. energy: 2.391 local terms energy: -85.857074 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -441.141326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.141326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.218971 (E_RNA) where: Base-Base interactions energy: -301.024 where: short stacking energy: -129.638 Base-Backbone interact. energy: -0.034 local terms energy: -140.160508 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -40.863 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: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -434.402483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.402483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.421508 (E_RNA) where: Base-Base interactions energy: -292.000 where: short stacking energy: -137.217 Base-Backbone interact. energy: 0.179 local terms energy: -142.600714 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -40.688 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -420.842043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.910264 (E_RNA) where: Base-Base interactions energy: -275.286 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.127 local terms energy: -145.497470 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -413.856868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.856868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.940575 (E_RNA) where: Base-Base interactions energy: -289.559 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.046 local terms energy: -124.334940 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -35.822 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -420.291003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.291003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.444569 (E_RNA) where: Base-Base interactions energy: -284.800 where: short stacking energy: -123.260 Base-Backbone interact. energy: 0.027 local terms energy: -135.671410 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -38.106 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -328.090414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.090414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.491400 (E_RNA) where: Base-Base interactions energy: -212.962 where: short stacking energy: -105.134 Base-Backbone interact. energy: -1.174 local terms energy: -114.355623 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -289.758606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.758606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.058682 (E_RNA) where: Base-Base interactions energy: -178.906 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.252 local terms energy: -110.900724 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -287.297900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.297900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.610880 (E_RNA) where: Base-Base interactions energy: -175.896 where: short stacking energy: -85.381 Base-Backbone interact. energy: 1.294 local terms energy: -113.009436 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -267.578201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.578201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.657825 (E_RNA) where: Base-Base interactions energy: -168.241 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.034 local terms energy: -99.382730 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -253.776235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.776235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.195190 (E_RNA) where: Base-Base interactions energy: -159.813 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.310 local terms energy: -94.072223 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -446.373830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.373830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.501546 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.002 local terms energy: -151.323578 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -437.599976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.599976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.755928 (E_RNA) where: Base-Base interactions energy: -288.845 where: short stacking energy: -125.119 Base-Backbone interact. energy: -0.340 local terms energy: -148.571466 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -41.234 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -415.358043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.358043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.619947 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.703 local terms energy: -143.447572 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -41.583 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: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -398.015056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.015056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.108716 (E_RNA) where: Base-Base interactions energy: -259.199 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.404 local terms energy: -138.504970 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -35.438 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: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -414.243191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.243191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.287051 (E_RNA) where: Base-Base interactions energy: -272.805 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.012 local terms energy: -141.469607 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -41.122 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: 370 Temperature: 1.150000 Total energy: -281.810535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.810535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.027351 (E_RNA) where: Base-Base interactions energy: -182.581 where: short stacking energy: -87.080 Base-Backbone interact. energy: 1.820 local terms energy: -101.266300 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -306.678904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.678904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.208196 (E_RNA) where: Base-Base interactions energy: -190.150 where: short stacking energy: -84.206 Base-Backbone interact. energy: -0.366 local terms energy: -116.692791 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -21.332 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: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -264.634736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.634736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.962983 (E_RNA) where: Base-Base interactions energy: -164.984 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.195 local terms energy: -99.783982 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -254.774930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.774930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.948243 (E_RNA) where: Base-Base interactions energy: -157.320 where: short stacking energy: -86.596 Base-Backbone interact. energy: 1.477 local terms energy: -99.105612 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -250.651762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.651762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.318366 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.175 local terms energy: -97.885477 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -436.213253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.213253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.410683 (E_RNA) where: Base-Base interactions energy: -290.001 where: short stacking energy: -132.148 Base-Backbone interact. energy: -0.035 local terms energy: -146.374781 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -430.776377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.776377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.158114 (E_RNA) where: Base-Base interactions energy: -290.183 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.759 local terms energy: -140.216125 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -435.097499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.097499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.144224 (E_RNA) where: Base-Base interactions energy: -289.751 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.643 local terms energy: -144.749944 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -418.779604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.779604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.963363 (E_RNA) where: Base-Base interactions energy: -277.454 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.018 local terms energy: -141.491632 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -39.256 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: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -377.155099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.155099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.347924 (E_RNA) where: Base-Base interactions energy: -242.100 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.212 local terms energy: -135.035290 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -36.198 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -304.698326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.698326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.743083 (E_RNA) where: Base-Base interactions energy: -195.608 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.766 local terms energy: -108.368313 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -17.869 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: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -278.139839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.139839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.166025 (E_RNA) where: Base-Base interactions energy: -160.153 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.259 local terms energy: -117.754616 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -16.342 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: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -290.211657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.211657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.475080 (E_RNA) where: Base-Base interactions energy: -181.476 where: short stacking energy: -93.314 Base-Backbone interact. energy: 0.454 local terms energy: -109.452966 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -248.246068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.246068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.541771 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -63.418 Base-Backbone interact. energy: -1.545 local terms energy: -90.666523 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -258.165761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.165761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.626945 (E_RNA) where: Base-Base interactions energy: -164.073 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.605 local terms energy: -93.949059 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -18.212 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -449.154087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.154087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.221438 (E_RNA) where: Base-Base interactions energy: -305.180 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.347 local terms energy: -143.694795 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -431.819953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.819953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.909348 (E_RNA) where: Base-Base interactions energy: -295.948 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.081 local terms energy: -135.879944 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -42.713 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: 372 Temperature: 1.000000 Total energy: -425.572458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.572458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.309122 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -119.156 Base-Backbone interact. energy: -0.055 local terms energy: -135.032763 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -419.188352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.188352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.300480 (E_RNA) where: Base-Base interactions energy: -282.416 where: short stacking energy: -126.702 Base-Backbone interact. energy: -0.010 local terms energy: -136.874207 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -40.356 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: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -381.043190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.043190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.290116 (E_RNA) where: Base-Base interactions energy: -257.468 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.841 local terms energy: -122.980683 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -309.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.363575 (E_RNA) where: Base-Base interactions energy: -199.520 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.122 local terms energy: -110.721677 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -30.583 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -290.082867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.082867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.134802 (E_RNA) where: Base-Base interactions energy: -174.862 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.157 local terms energy: -115.116086 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -267.293763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.467186 (E_RNA) where: Base-Base interactions energy: -161.363 where: short stacking energy: -73.110 Base-Backbone interact. energy: 1.661 local terms energy: -107.764632 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -18.241 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -283.720170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.720170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.812665 (E_RNA) where: Base-Base interactions energy: -165.166 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.129 local terms energy: -118.517957 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -251.121853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.121853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.408214 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -57.015 Base-Backbone interact. energy: 0.278 local terms energy: -108.173468 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -18.699 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -447.894330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.894330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.903689 (E_RNA) where: Base-Base interactions energy: -312.505 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.489 local terms energy: -135.887678 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -39.601 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -431.381435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.381435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.415720 (E_RNA) where: Base-Base interactions energy: -295.934 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.023 local terms energy: -135.459013 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.023 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: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -423.748177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.748177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.985870 (E_RNA) where: Base-Base interactions energy: -280.801 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.007 local terms energy: -143.178053 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -43.213 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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -400.109264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.109264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.422220 (E_RNA) where: Base-Base interactions energy: -257.957 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.255 local terms energy: -142.209507 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -417.669359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.669359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.881695 (E_RNA) where: Base-Base interactions energy: -275.153 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.045 local terms energy: -142.684503 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -37.576 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: 373 Temperature: 1.150000 Total energy: -296.889541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.889541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.910728 (E_RNA) where: Base-Base interactions energy: -176.438 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.559 local terms energy: -119.912889 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -26.439 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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -269.411450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.411450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.538106 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -79.114 Base-Backbone interact. energy: 0.749 local terms energy: -106.010075 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -269.811568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.811568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.833102 (E_RNA) where: Base-Base interactions energy: -169.042 where: short stacking energy: -72.699 Base-Backbone interact. energy: -0.335 local terms energy: -100.456574 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -269.480170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.480170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.771881 (E_RNA) where: Base-Base interactions energy: -159.059 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.337 local terms energy: -110.376010 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -18.513 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -244.723792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.723792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.787662 (E_RNA) where: Base-Base interactions energy: -151.088 where: short stacking energy: -70.344 Base-Backbone interact. energy: 0.325 local terms energy: -94.024469 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -20.185 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -439.320096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.320096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.601448 (E_RNA) where: Base-Base interactions energy: -290.263 where: short stacking energy: -129.249 Base-Backbone interact. energy: -0.011 local terms energy: -149.327486 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -441.594701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.594701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.798010 (E_RNA) where: Base-Base interactions energy: -297.323 where: short stacking energy: -139.320 Base-Backbone interact. energy: 0.608 local terms energy: -145.083008 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -386.586311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.586311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.919218 (E_RNA) where: Base-Base interactions energy: -246.374 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.160 local terms energy: -140.385525 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -33.272 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -412.640989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.640989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.800962 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.003 local terms energy: -141.386528 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -421.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.707666 (E_RNA) where: Base-Base interactions energy: -287.812 where: short stacking energy: -128.911 Base-Backbone interact. energy: -0.214 local terms energy: -133.681863 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -289.443640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.443640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.845251 (E_RNA) where: Base-Base interactions energy: -178.620 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.106 local terms energy: -111.119778 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -288.033354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.033354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.251898 (E_RNA) where: Base-Base interactions energy: -184.100 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.441 local terms energy: -103.710759 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -18.418 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -263.480698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.480698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.642331 (E_RNA) where: Base-Base interactions energy: -161.368 where: short stacking energy: -74.934 Base-Backbone interact. energy: -0.540 local terms energy: -101.733847 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -286.723542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.723542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.106187 (E_RNA) where: Base-Base interactions energy: -175.578 where: short stacking energy: -83.060 Base-Backbone interact. energy: -0.079 local terms energy: -111.448886 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -257.874738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.874738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.379896 (E_RNA) where: Base-Base interactions energy: -155.869 where: short stacking energy: -74.486 Base-Backbone interact. energy: -0.249 local terms energy: -102.261854 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -21.297 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: 375 Temperature: 0.900000 Total energy: -442.027724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.027724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.184303 (E_RNA) where: Base-Base interactions energy: -292.570 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.707 local terms energy: -148.906809 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -43.212 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -442.957635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.957635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.015413 (E_RNA) where: Base-Base interactions energy: -301.872 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.298 local terms energy: -140.845510 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -43.319 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -398.118055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.118055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.272314 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -117.183 Base-Backbone interact. energy: -0.605 local terms energy: -139.040620 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -412.173894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.173894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.407234 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -125.281 Base-Backbone interact. energy: -0.006 local terms energy: -133.847762 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -42.602 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -411.642370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.642370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.209023 (E_RNA) where: Base-Base interactions energy: -276.216 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.101 local terms energy: -135.891915 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -34.038 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -286.248384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.248384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.539084 (E_RNA) where: Base-Base interactions energy: -170.199 where: short stacking energy: -85.282 Base-Backbone interact. energy: -0.124 local terms energy: -116.216142 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -273.351737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.351737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.376319 (E_RNA) where: Base-Base interactions energy: -159.465 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.398 local terms energy: -113.513088 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -284.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.602179 (E_RNA) where: Base-Base interactions energy: -172.389 where: short stacking energy: -80.530 Base-Backbone interact. energy: -1.579 local terms energy: -111.634203 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -254.589573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.589573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.962722 (E_RNA) where: Base-Base interactions energy: -158.528 where: short stacking energy: -71.487 Base-Backbone interact. energy: 1.208 local terms energy: -97.642941 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -17.416 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: 375 Temperature: 1.350000 Total energy: -259.475678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.475678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.036093 (E_RNA) where: Base-Base interactions energy: -157.012 where: short stacking energy: -69.882 Base-Backbone interact. energy: -0.471 local terms energy: -102.553212 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -441.788361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.788361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.827278 (E_RNA) where: Base-Base interactions energy: -293.645 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.118 local terms energy: -148.063790 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -427.192050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.192050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.492075 (E_RNA) where: Base-Base interactions energy: -290.120 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.011 local terms energy: -137.361178 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -41.532 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -391.971383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.971383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019130 (E_RNA) where: Base-Base interactions energy: -270.812 where: short stacking energy: -115.460 Base-Backbone interact. energy: -0.018 local terms energy: -121.188567 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -37.980 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: 376 Temperature: 1.050000 Total energy: -413.110428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.110428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.215332 (E_RNA) where: Base-Base interactions energy: -273.827 where: short stacking energy: -133.427 Base-Backbone interact. energy: -1.243 local terms energy: -138.145492 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -42.268 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: 376 Temperature: 1.100000 Total energy: -401.677729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.677729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.764362 (E_RNA) where: Base-Base interactions energy: -276.570 where: short stacking energy: -125.927 Base-Backbone interact. energy: 2.175 local terms energy: -127.369414 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -39.714 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: 376 Temperature: 1.150000 Total energy: -290.442546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.442546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.941083 (E_RNA) where: Base-Base interactions energy: -183.593 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.354 local terms energy: -106.994088 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -280.678164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.678164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.225348 (E_RNA) where: Base-Base interactions energy: -162.063 where: short stacking energy: -74.543 Base-Backbone interact. energy: -1.461 local terms energy: -117.701427 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -22.902 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -288.017878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.017878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.431883 (E_RNA) where: Base-Base interactions energy: -181.814 where: short stacking energy: -74.112 Base-Backbone interact. energy: 0.662 local terms energy: -107.279757 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -271.193559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.193559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.308640 (E_RNA) where: Base-Base interactions energy: -160.702 where: short stacking energy: -70.557 Base-Backbone interact. energy: -1.093 local terms energy: -109.514228 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -272.014759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.014759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.087191 (E_RNA) where: Base-Base interactions energy: -165.159 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.879 local terms energy: -106.049421 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -434.914285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.914285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.221925 (E_RNA) where: Base-Base interactions energy: -296.652 where: short stacking energy: -139.372 Base-Backbone interact. energy: 0.541 local terms energy: -139.110857 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -39.562 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -436.734170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.734170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.794126 (E_RNA) where: Base-Base interactions energy: -299.711 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.096 local terms energy: -136.987126 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -406.796910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.796910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.032995 (E_RNA) where: Base-Base interactions energy: -273.158 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.317 local terms energy: -133.558243 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -31.503 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -406.139018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.139018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.198536 (E_RNA) where: Base-Base interactions energy: -276.990 where: short stacking energy: -104.639 Base-Backbone interact. energy: 0.029 local terms energy: -129.237997 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -389.106722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.106722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.205854 (E_RNA) where: Base-Base interactions energy: -258.100 where: short stacking energy: -130.379 Base-Backbone interact. energy: 2.128 local terms energy: -133.233912 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -282.710717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.710717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.852160 (E_RNA) where: Base-Base interactions energy: -164.583 where: short stacking energy: -78.104 Base-Backbone interact. energy: -0.303 local terms energy: -117.966152 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -284.443526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.443526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.620614 (E_RNA) where: Base-Base interactions energy: -177.692 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.205 local terms energy: -106.723932 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -16.405 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -278.581262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.581262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.606324 (E_RNA) where: Base-Base interactions energy: -169.230 where: short stacking energy: -79.314 Base-Backbone interact. energy: -1.093 local terms energy: -108.283089 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -19.745 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -259.966681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.966681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.054029 (E_RNA) where: Base-Base interactions energy: -156.858 where: short stacking energy: -78.917 Base-Backbone interact. energy: -0.073 local terms energy: -103.123746 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -23.473 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -254.452235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.452235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.878327 (E_RNA) where: Base-Base interactions energy: -156.766 where: short stacking energy: -75.158 Base-Backbone interact. energy: 0.916 local terms energy: -99.029169 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -23.092 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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -449.818351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.818351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.008931 (E_RNA) where: Base-Base interactions energy: -301.084 where: short stacking energy: -139.323 Base-Backbone interact. energy: 0.556 local terms energy: -149.480810 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -439.828006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.828006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.923760 (E_RNA) where: Base-Base interactions energy: -298.196 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.020 local terms energy: -141.707237 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -425.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.443006 (E_RNA) where: Base-Base interactions energy: -279.455 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.014 local terms energy: -145.973332 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -402.201708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.201708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.458104 (E_RNA) where: Base-Base interactions energy: -274.202 where: short stacking energy: -112.117 Base-Backbone interact. energy: -0.213 local terms energy: -128.042439 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -381.054368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.054368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.241055 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -104.914 Base-Backbone interact. energy: -0.109 local terms energy: -133.944498 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -33.212 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -291.568238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.568238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.568238 (E_RNA) where: Base-Base interactions energy: -177.175 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.049 local terms energy: -114.344378 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -298.166770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.166770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.296384 (E_RNA) where: Base-Base interactions energy: -175.857 where: short stacking energy: -86.294 Base-Backbone interact. energy: 0.454 local terms energy: -122.893888 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -28.422 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -292.490366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.490366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.584003 (E_RNA) where: Base-Base interactions energy: -182.223 where: short stacking energy: -79.668 Base-Backbone interact. energy: -1.328 local terms energy: -109.032852 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -19.873 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -241.241670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.241670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.420223 (E_RNA) where: Base-Base interactions energy: -151.238 where: short stacking energy: -64.035 Base-Backbone interact. energy: -0.090 local terms energy: -90.091908 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -247.021147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.021147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.249737 (E_RNA) where: Base-Base interactions energy: -140.417 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.248 local terms energy: -106.584895 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -449.778062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.778062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.837982 (E_RNA) where: Base-Base interactions energy: -304.172 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.012 local terms energy: -145.653782 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -41.330 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -437.286134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.286134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.440866 (E_RNA) where: Base-Base interactions energy: -296.497 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.438 local terms energy: -140.505608 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -424.205952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.205952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.263728 (E_RNA) where: Base-Base interactions energy: -284.856 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.008 local terms energy: -139.400244 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -407.859794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.859794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.192262 (E_RNA) where: Base-Base interactions energy: -274.659 where: short stacking energy: -131.908 Base-Backbone interact. energy: -0.054 local terms energy: -133.479115 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -40.981 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -404.719246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.719246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.847067 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.235 local terms energy: -137.341473 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -293.441613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.441613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.933996 (E_RNA) where: Base-Base interactions energy: -183.204 where: short stacking energy: -83.096 Base-Backbone interact. energy: 0.168 local terms energy: -110.897976 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -286.291377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.291377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.658917 (E_RNA) where: Base-Base interactions energy: -166.979 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.145 local terms energy: -119.534190 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -307.720673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.720673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.927519 (E_RNA) where: Base-Base interactions energy: -188.584 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.369 local terms energy: -118.974891 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -33.136 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: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -262.789082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.789082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.815021 (E_RNA) where: Base-Base interactions energy: -168.466 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.044 local terms energy: -94.305631 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -257.824281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.824281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.280603 (E_RNA) where: Base-Base interactions energy: -173.871 where: short stacking energy: -81.073 Base-Backbone interact. energy: -0.257 local terms energy: -84.152726 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -15.593 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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -438.590738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.590738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.655509 (E_RNA) where: Base-Base interactions energy: -302.657 where: short stacking energy: -127.976 Base-Backbone interact. energy: 1.190 local terms energy: -137.188305 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -36.873 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -439.284816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.284816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.288583 (E_RNA) where: Base-Base interactions energy: -292.281 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.391 local terms energy: -146.616257 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -43.730 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -431.136319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.136319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.295023 (E_RNA) where: Base-Base interactions energy: -303.018 where: short stacking energy: -131.167 Base-Backbone interact. energy: -0.025 local terms energy: -128.252560 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -42.945 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: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -403.435458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.435458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.553169 (E_RNA) where: Base-Base interactions energy: -274.527 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.487 local terms energy: -128.539948 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -423.308821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.308821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.485344 (E_RNA) where: Base-Base interactions energy: -289.862 where: short stacking energy: -128.789 Base-Backbone interact. energy: -0.020 local terms energy: -133.602835 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -40.005 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -283.939577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.939577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.009373 (E_RNA) where: Base-Base interactions energy: -182.829 where: short stacking energy: -87.713 Base-Backbone interact. energy: 1.068 local terms energy: -102.248526 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -319.732782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.732782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.177908 (E_RNA) where: Base-Base interactions energy: -201.585 where: short stacking energy: -93.450 Base-Backbone interact. energy: -1.263 local terms energy: -117.330146 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -269.552785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.552785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.582848 (E_RNA) where: Base-Base interactions energy: -156.524 where: short stacking energy: -71.670 Base-Backbone interact. energy: -0.136 local terms energy: -112.923049 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -23.471 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: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -257.819876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.819876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.962888 (E_RNA) where: Base-Base interactions energy: -154.279 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.674 local terms energy: -103.010393 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -18.426 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -268.418682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.418682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731737 (E_RNA) where: Base-Base interactions energy: -155.880 where: short stacking energy: -72.638 Base-Backbone interact. energy: -0.337 local terms energy: -112.514167 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -449.827502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.827502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.249332 (E_RNA) where: Base-Base interactions energy: -310.120 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.292 local terms energy: -139.836703 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -449.186548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.186548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.448276 (E_RNA) where: Base-Base interactions energy: -303.470 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.629 local terms energy: -145.348737 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.635 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -427.247791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.247791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.619147 (E_RNA) where: Base-Base interactions energy: -287.723 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.014 local terms energy: -139.882040 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -42.927 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -419.508371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.508371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.679381 (E_RNA) where: Base-Base interactions energy: -276.048 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.155 local terms energy: -143.476305 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.340 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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -409.008115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.008115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.371968 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -104.181 Base-Backbone interact. energy: -1.141 local terms energy: -141.157447 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -293.380066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.380066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.569909 (E_RNA) where: Base-Base interactions energy: -187.888 where: short stacking energy: -74.237 Base-Backbone interact. energy: -1.413 local terms energy: -104.268602 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -286.661090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.661090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.045018 (E_RNA) where: Base-Base interactions energy: -177.665 where: short stacking energy: -79.512 Base-Backbone interact. energy: 1.344 local terms energy: -110.724404 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -20.581 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -273.370339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.370339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.058602 (E_RNA) where: Base-Base interactions energy: -163.721 where: short stacking energy: -85.305 Base-Backbone interact. energy: -0.629 local terms energy: -109.709001 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -270.381863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.381863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.583853 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -78.334 Base-Backbone interact. energy: 0.276 local terms energy: -110.506264 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -259.836536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.836536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.082148 (E_RNA) where: Base-Base interactions energy: -153.232 where: short stacking energy: -71.586 Base-Backbone interact. energy: 1.084 local terms energy: -107.934817 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -446.180538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.180538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.309570 (E_RNA) where: Base-Base interactions energy: -307.391 where: short stacking energy: -143.285 Base-Backbone interact. energy: -0.155 local terms energy: -138.763761 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -43.684 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: 382 Temperature: 0.950000 Total energy: -437.473747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.473747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.619160 (E_RNA) where: Base-Base interactions energy: -304.167 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.059 local terms energy: -133.393774 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -41.028 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -433.357416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.357416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.559432 (E_RNA) where: Base-Base interactions energy: -289.724 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.093 local terms energy: -143.742913 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -41.956 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -421.443490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.443490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.130571 (E_RNA) where: Base-Base interactions energy: -288.465 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.699 local terms energy: -132.966989 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -412.969651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.969651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.208658 (E_RNA) where: Base-Base interactions energy: -276.240 where: short stacking energy: -121.669 Base-Backbone interact. energy: 0.536 local terms energy: -137.505211 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -291.132866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.132866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.374838 (E_RNA) where: Base-Base interactions energy: -178.321 where: short stacking energy: -75.358 Base-Backbone interact. energy: -1.167 local terms energy: -111.886351 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -301.691136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.691136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.176847 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -92.664 Base-Backbone interact. energy: -0.191 local terms energy: -119.459476 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -275.975466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.975466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.412177 (E_RNA) where: Base-Base interactions energy: -169.339 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.423 local terms energy: -106.650152 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -269.775319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.775319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.364110 (E_RNA) where: Base-Base interactions energy: -168.770 where: short stacking energy: -79.932 Base-Backbone interact. energy: 0.756 local terms energy: -102.350261 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -23.240 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: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -258.174563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.174563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.232077 (E_RNA) where: Base-Base interactions energy: -170.663 where: short stacking energy: -66.032 Base-Backbone interact. energy: -2.421 local terms energy: -85.148676 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -441.265982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.265982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.379302 (E_RNA) where: Base-Base interactions energy: -294.839 where: short stacking energy: -129.441 Base-Backbone interact. energy: -0.135 local terms energy: -146.405756 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -446.664394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.664394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.720462 (E_RNA) where: Base-Base interactions energy: -299.698 where: short stacking energy: -131.075 Base-Backbone interact. energy: -0.173 local terms energy: -146.849125 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -431.084609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.084609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.237889 (E_RNA) where: Base-Base interactions energy: -294.406 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.102 local terms energy: -136.729617 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -419.658553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.658553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.733042 (E_RNA) where: Base-Base interactions energy: -283.471 where: short stacking energy: -115.347 Base-Backbone interact. energy: -0.821 local terms energy: -135.441596 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -39.988 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -418.130455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.130455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.214352 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -131.867 Base-Backbone interact. energy: -0.025 local terms energy: -138.756531 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -41.789 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: 383 Temperature: 1.150000 Total energy: -316.511649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.511649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.626212 (E_RNA) where: Base-Base interactions energy: -209.637 where: short stacking energy: -80.589 Base-Backbone interact. energy: -0.306 local terms energy: -106.683782 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -304.298394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.432786 (E_RNA) where: Base-Base interactions energy: -182.337 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.594 local terms energy: -121.501548 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -32.012 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -286.645473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.645473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.694390 (E_RNA) where: Base-Base interactions energy: -162.539 where: short stacking energy: -74.497 Base-Backbone interact. energy: -0.638 local terms energy: -123.517893 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -257.549408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.549408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.582107 (E_RNA) where: Base-Base interactions energy: -152.593 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.232 local terms energy: -104.757689 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -263.042568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.042568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.069272 (E_RNA) where: Base-Base interactions energy: -155.838 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.124 local terms energy: -107.106835 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -454.351529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.351529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.450377 (E_RNA) where: Base-Base interactions energy: -309.090 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.051 local terms energy: -145.309740 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -43.160 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: 384 Temperature: 0.950000 Total energy: -432.541296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.541296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.681008 (E_RNA) where: Base-Base interactions energy: -285.789 where: short stacking energy: -126.547 Base-Backbone interact. energy: -1.438 local terms energy: -145.454219 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -412.934079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.934079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.101306 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.503 local terms energy: -150.890272 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -37.728 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -412.769612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.769612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.923656 (E_RNA) where: Base-Base interactions energy: -277.782 where: short stacking energy: -126.266 Base-Backbone interact. energy: -0.301 local terms energy: -134.841601 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -41.166 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -418.849971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.849971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.016514 (E_RNA) where: Base-Base interactions energy: -281.477 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.045 local terms energy: -137.493706 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -328.551775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.551775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.284775 (E_RNA) where: Base-Base interactions energy: -224.950 where: short stacking energy: -92.434 Base-Backbone interact. energy: 1.468 local terms energy: -105.802438 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -29.944 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: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -266.050073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.050073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.200282 (E_RNA) where: Base-Base interactions energy: -157.472 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.409 local terms energy: -108.319226 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -295.253276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.253276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.328316 (E_RNA) where: Base-Base interactions energy: -179.925 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.387 local terms energy: -115.016159 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -287.798871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.798871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.026797 (E_RNA) where: Base-Base interactions energy: -182.985 where: short stacking energy: -84.095 Base-Backbone interact. energy: -0.020 local terms energy: -105.022270 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -251.732688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.732688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.050266 (E_RNA) where: Base-Base interactions energy: -137.700 where: short stacking energy: -56.256 Base-Backbone interact. energy: -0.872 local terms energy: -113.478316 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -449.646153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.646153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.743982 (E_RNA) where: Base-Base interactions energy: -298.294 where: short stacking energy: -138.536 Base-Backbone interact. energy: 0.098 local terms energy: -151.547453 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -436.150404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.150404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.329856 (E_RNA) where: Base-Base interactions energy: -294.664 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.015 local terms energy: -141.650857 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -420.347949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.347949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.700864 (E_RNA) where: Base-Base interactions energy: -279.952 where: short stacking energy: -120.768 Base-Backbone interact. energy: -0.201 local terms energy: -140.547792 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -37.423 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -425.464198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.464198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.538698 (E_RNA) where: Base-Base interactions energy: -280.824 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.010 local terms energy: -144.705010 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -42.635 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -419.649241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.649241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.977602 (E_RNA) where: Base-Base interactions energy: -289.041 where: short stacking energy: -133.808 Base-Backbone interact. energy: 0.074 local terms energy: -131.010170 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -335.680300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.680300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.848425 (E_RNA) where: Base-Base interactions energy: -218.845 where: short stacking energy: -106.634 Base-Backbone interact. energy: 2.379 local terms energy: -119.382213 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -26.953 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -282.375647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.375647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.634513 (E_RNA) where: Base-Base interactions energy: -164.654 where: short stacking energy: -77.078 Base-Backbone interact. energy: 0.033 local terms energy: -118.013794 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -288.362845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.362845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.461397 (E_RNA) where: Base-Base interactions energy: -172.774 where: short stacking energy: -80.813 Base-Backbone interact. energy: 0.291 local terms energy: -115.978256 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -25.448 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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -263.430381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.430381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.431193 (E_RNA) where: Base-Base interactions energy: -164.569 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.409 local terms energy: -98.452707 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -19.354 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -250.106810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.106810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.973530 (E_RNA) where: Base-Base interactions energy: -159.892 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.599 local terms energy: -90.483426 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -23.716 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -445.346306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.346306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.346306 (E_RNA) where: Base-Base interactions energy: -306.044 where: short stacking energy: -133.621 Base-Backbone interact. energy: -1.252 local terms energy: -138.050435 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -437.990599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.990599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.292476 (E_RNA) where: Base-Base interactions energy: -297.863 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.344 local terms energy: -140.085984 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -39.080 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -431.087380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.087380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.101096 (E_RNA) where: Base-Base interactions energy: -289.878 where: short stacking energy: -129.672 Base-Backbone interact. energy: 0.253 local terms energy: -141.475901 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -409.388433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.388433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.512475 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.510 local terms energy: -138.866132 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -411.671667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.671667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.145652 (E_RNA) where: Base-Base interactions energy: -284.086 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.017 local terms energy: -128.042140 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -42.864 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -316.565776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.565776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.907843 (E_RNA) where: Base-Base interactions energy: -192.584 where: short stacking energy: -102.780 Base-Backbone interact. energy: -0.126 local terms energy: -124.197779 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -31.434 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: 386 Temperature: 1.200000 Total energy: -285.838417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.838417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.887522 (E_RNA) where: Base-Base interactions energy: -170.527 where: short stacking energy: -77.518 Base-Backbone interact. energy: -0.397 local terms energy: -114.963970 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -17.521 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -268.116503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.116503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.234934 (E_RNA) where: Base-Base interactions energy: -159.679 where: short stacking energy: -70.910 Base-Backbone interact. energy: 0.038 local terms energy: -108.594069 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -273.058720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.058720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.278832 (E_RNA) where: Base-Base interactions energy: -169.238 where: short stacking energy: -70.975 Base-Backbone interact. energy: 0.049 local terms energy: -104.089657 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -19.139 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: 386 Temperature: 1.350000 Total energy: -245.649356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.649356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.976835 (E_RNA) where: Base-Base interactions energy: -148.326 where: short stacking energy: -63.081 Base-Backbone interact. energy: 1.302 local terms energy: -98.952738 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -444.320263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.320263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.342283 (E_RNA) where: Base-Base interactions energy: -289.978 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.007 local terms energy: -154.357878 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -450.446321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.446321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.480050 (E_RNA) where: Base-Base interactions energy: -307.209 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.148 local terms energy: -143.122596 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.886 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -431.565937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.565937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.648186 (E_RNA) where: Base-Base interactions energy: -289.661 where: short stacking energy: -130.951 Base-Backbone interact. energy: -0.047 local terms energy: -141.940099 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -37.898 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: 387 Temperature: 1.050000 Total energy: -416.645423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.645423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.652352 (E_RNA) where: Base-Base interactions energy: -284.459 where: short stacking energy: -125.585 Base-Backbone interact. energy: 1.004 local terms energy: -133.197453 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -406.652859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.652859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.690172 (E_RNA) where: Base-Base interactions energy: -282.578 where: short stacking energy: -112.304 Base-Backbone interact. energy: -0.217 local terms energy: -123.895973 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -35.896 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -303.148261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.229268 (E_RNA) where: Base-Base interactions energy: -191.361 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.748 local terms energy: -111.120481 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -25.426 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: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -300.294870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.294870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.294870 (E_RNA) where: Base-Base interactions energy: -179.490 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.150 local terms energy: -120.654424 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -306.310766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.310766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.529384 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -97.956 Base-Backbone interact. energy: 0.448 local terms energy: -107.084855 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -24.708 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: 387 Temperature: 1.300000 Total energy: -266.909809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.909809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.065553 (E_RNA) where: Base-Base interactions energy: -164.769 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.064 local terms energy: -102.232984 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -20.563 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -263.795559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.795559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.987357 (E_RNA) where: Base-Base interactions energy: -165.544 where: short stacking energy: -75.275 Base-Backbone interact. energy: -0.035 local terms energy: -98.408022 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -447.568094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.568094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.621317 (E_RNA) where: Base-Base interactions energy: -302.836 where: short stacking energy: -129.554 Base-Backbone interact. energy: 0.506 local terms energy: -145.291432 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -437.090309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.090309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.090309 (E_RNA) where: Base-Base interactions energy: -288.495 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.002 local terms energy: -148.592893 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -44.153 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: 388 Temperature: 1.000000 Total energy: -443.180239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.180239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.612736 (E_RNA) where: Base-Base interactions energy: -297.720 where: short stacking energy: -126.529 Base-Backbone interact. energy: 0.020 local terms energy: -145.912497 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -409.856715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.856715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.148159 (E_RNA) where: Base-Base interactions energy: -276.248 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.015 local terms energy: -133.885128 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -36.452 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: 388 Temperature: 1.100000 Total energy: -406.170348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.170348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.586082 (E_RNA) where: Base-Base interactions energy: -289.069 where: short stacking energy: -123.936 Base-Backbone interact. energy: 2.245 local terms energy: -120.761672 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -291.696103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.696103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.812533 (E_RNA) where: Base-Base interactions energy: -187.560 where: short stacking energy: -85.963 Base-Backbone interact. energy: 0.082 local terms energy: -104.335297 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -15.584 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: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -283.877563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.877563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.206128 (E_RNA) where: Base-Base interactions energy: -179.673 where: short stacking energy: -87.377 Base-Backbone interact. energy: 1.245 local terms energy: -105.778121 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -21.470 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: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -284.204560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.204560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.207938 (E_RNA) where: Base-Base interactions energy: -177.984 where: short stacking energy: -87.859 Base-Backbone interact. energy: -0.986 local terms energy: -105.238215 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -20.152 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -271.843562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.843562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.918768 (E_RNA) where: Base-Base interactions energy: -165.901 where: short stacking energy: -78.823 Base-Backbone interact. energy: -0.318 local terms energy: -105.699575 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -22.848 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -252.467622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.467622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.600688 (E_RNA) where: Base-Base interactions energy: -149.315 where: short stacking energy: -72.049 Base-Backbone interact. energy: -0.182 local terms energy: -103.103199 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -451.824224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.824224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.098434 (E_RNA) where: Base-Base interactions energy: -306.922 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.249 local terms energy: -144.927136 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -40.293 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -438.921460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.921460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.951664 (E_RNA) where: Base-Base interactions energy: -292.722 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.280 local terms energy: -145.949078 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -431.586441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.586441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.752684 (E_RNA) where: Base-Base interactions energy: -294.013 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.104 local terms energy: -137.635430 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -42.141 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -403.586617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.586617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.593933 (E_RNA) where: Base-Base interactions energy: -272.907 where: short stacking energy: -121.330 Base-Backbone interact. energy: 0.055 local terms energy: -130.742050 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -36.085 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: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -390.659558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.659558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.849293 (E_RNA) where: Base-Base interactions energy: -252.837 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.010 local terms energy: -138.001892 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -287.430936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.430936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.643416 (E_RNA) where: Base-Base interactions energy: -166.055 where: short stacking energy: -81.342 Base-Backbone interact. energy: 0.243 local terms energy: -121.831190 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -27.827 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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -289.458292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.458292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.648140 (E_RNA) where: Base-Base interactions energy: -184.789 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.577 local terms energy: -104.282264 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -25.156 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -276.177063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.177063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.286700 (E_RNA) where: Base-Base interactions energy: -172.701 where: short stacking energy: -90.694 Base-Backbone interact. energy: -0.308 local terms energy: -103.277467 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -25.161 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -242.554697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.554697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.918325 (E_RNA) where: Base-Base interactions energy: -153.879 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.293 local terms energy: -88.746998 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -264.023895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.023895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.571499 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.229 local terms energy: -115.028185 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -448.210844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.210844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.294856 (E_RNA) where: Base-Base interactions energy: -310.525 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.003 local terms energy: -137.767470 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -41.757 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: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -441.691082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.691082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.906908 (E_RNA) where: Base-Base interactions energy: -294.446 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.002 local terms energy: -147.458477 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -434.372107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.372107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.440174 (E_RNA) where: Base-Base interactions energy: -296.283 where: short stacking energy: -135.948 Base-Backbone interact. energy: -0.585 local terms energy: -137.571732 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -421.453550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.453550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.750303 (E_RNA) where: Base-Base interactions energy: -280.698 where: short stacking energy: -129.264 Base-Backbone interact. energy: -0.495 local terms energy: -140.557626 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -41.736 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -378.465646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.465646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.516590 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.161 local terms energy: -121.390979 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -27.649 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -291.236171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414462 (E_RNA) where: Base-Base interactions energy: -173.521 where: short stacking energy: -91.447 Base-Backbone interact. energy: 0.265 local terms energy: -118.158032 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -24.848 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: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -288.917343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.917343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.991504 (E_RNA) where: Base-Base interactions energy: -170.574 where: short stacking energy: -79.705 Base-Backbone interact. energy: -0.416 local terms energy: -118.001694 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -271.561171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.561171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.918193 (E_RNA) where: Base-Base interactions energy: -174.023 where: short stacking energy: -77.420 Base-Backbone interact. energy: 1.035 local terms energy: -98.930706 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -22.105 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -269.742048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.742048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.996855 (E_RNA) where: Base-Base interactions energy: -157.477 where: short stacking energy: -74.455 Base-Backbone interact. energy: -1.106 local terms energy: -111.414160 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -236.128859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.128859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.280165 (E_RNA) where: Base-Base interactions energy: -154.240 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.627 local terms energy: -81.412859 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -448.112574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.112574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.269987 (E_RNA) where: Base-Base interactions energy: -299.136 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.116 local terms energy: -149.018100 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -436.902364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.902364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.230113 (E_RNA) where: Base-Base interactions energy: -294.182 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.514 local terms energy: -142.534500 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -438.099366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.099366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.099366 (E_RNA) where: Base-Base interactions energy: -292.333 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.095 local terms energy: -145.671017 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -424.686617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.686617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.993734 (E_RNA) where: Base-Base interactions energy: -280.576 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.017 local terms energy: -144.401231 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -37.823 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -376.844604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.844604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.952183 (E_RNA) where: Base-Base interactions energy: -236.123 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.030 local terms energy: -140.799167 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -312.118166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.118166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.511526 (E_RNA) where: Base-Base interactions energy: -195.619 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.492 local terms energy: -116.400069 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -297.681650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.681650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.751659 (E_RNA) where: Base-Base interactions energy: -176.520 where: short stacking energy: -95.901 Base-Backbone interact. energy: -0.299 local terms energy: -120.932759 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -271.461783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.461783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.672587 (E_RNA) where: Base-Base interactions energy: -169.524 where: short stacking energy: -85.102 Base-Backbone interact. energy: -0.246 local terms energy: -101.902086 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -22.465 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -277.398529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.398529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.522191 (E_RNA) where: Base-Base interactions energy: -171.633 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.112 local terms energy: -105.777482 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -246.064156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.064156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.458535 (E_RNA) where: Base-Base interactions energy: -144.339 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.636 local terms energy: -101.483364 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -22.308 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -450.923114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.923114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.977648 (E_RNA) where: Base-Base interactions energy: -301.322 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.048 local terms energy: -149.608062 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -40.979 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: 392 Temperature: 0.950000 Total energy: -439.031235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.031235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.116492 (E_RNA) where: Base-Base interactions energy: -300.176 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.299 local terms energy: -138.641596 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -40.623 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -427.443096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.443096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.578641 (E_RNA) where: Base-Base interactions energy: -292.781 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.006 local terms energy: -134.791338 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -42.106 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: 392 Temperature: 1.050000 Total energy: -434.477261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.477261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.584572 (E_RNA) where: Base-Base interactions energy: -294.374 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.464 local terms energy: -139.746093 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -335.565488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.565488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.707193 (E_RNA) where: Base-Base interactions energy: -210.863 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.767 local terms energy: -124.076517 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -33.705 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -338.889282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.889282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.090579 (E_RNA) where: Base-Base interactions energy: -204.879 where: short stacking energy: -99.724 Base-Backbone interact. energy: -1.047 local terms energy: -133.164275 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -277.558245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.558245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.743125 (E_RNA) where: Base-Base interactions energy: -162.692 where: short stacking energy: -76.868 Base-Backbone interact. energy: -0.056 local terms energy: -114.994380 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -280.626162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.626162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.682367 (E_RNA) where: Base-Base interactions energy: -169.065 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.279 local terms energy: -111.338038 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -23.032 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -249.772439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.772439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.156306 (E_RNA) where: Base-Base interactions energy: -142.614 where: short stacking energy: -62.732 Base-Backbone interact. energy: -0.141 local terms energy: -107.401913 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -246.772024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.772024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.859425 (E_RNA) where: Base-Base interactions energy: -152.200 where: short stacking energy: -71.011 Base-Backbone interact. energy: -0.281 local terms energy: -94.379075 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -15.515 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -454.776405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.927787 (E_RNA) where: Base-Base interactions energy: -305.241 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.085 local terms energy: -149.601817 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -39.070 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: 393 Temperature: 0.950000 Total energy: -433.743336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.743336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.876652 (E_RNA) where: Base-Base interactions energy: -291.708 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.444 local terms energy: -141.724385 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -437.740374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.740374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.861834 (E_RNA) where: Base-Base interactions energy: -297.217 where: short stacking energy: -135.689 Base-Backbone interact. energy: 0.575 local terms energy: -141.219974 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -423.380604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.380604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.647251 (E_RNA) where: Base-Base interactions energy: -279.968 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.005 local terms energy: -143.673319 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -341.166927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.166927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.245279 (E_RNA) where: Base-Base interactions energy: -234.497 where: short stacking energy: -90.877 Base-Backbone interact. energy: -0.169 local terms energy: -106.579284 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -21.172 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: 393 Temperature: 1.150000 Total energy: -318.763816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.763816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.615309 (E_RNA) where: Base-Base interactions energy: -194.916 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.679 local terms energy: -124.020899 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -37.602 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -282.813833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.813833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.052382 (E_RNA) where: Base-Base interactions energy: -177.027 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.058 local terms energy: -105.967553 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -19.625 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -283.689517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.689517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.717142 (E_RNA) where: Base-Base interactions energy: -166.967 where: short stacking energy: -80.425 Base-Backbone interact. energy: -0.401 local terms energy: -116.349962 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -20.791 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: 393 Temperature: 1.300000 Total energy: -262.422072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.422072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.442222 (E_RNA) where: Base-Base interactions energy: -159.573 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.930 local terms energy: -101.939495 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -246.912621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.912621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.416461 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.181 local terms energy: -102.466563 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -434.589057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.589057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.609761 (E_RNA) where: Base-Base interactions energy: -287.168 where: short stacking energy: -135.863 Base-Backbone interact. energy: -0.044 local terms energy: -147.397703 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -43.694 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -453.532946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.540843 (E_RNA) where: Base-Base interactions energy: -304.974 where: short stacking energy: -131.979 Base-Backbone interact. energy: 1.261 local terms energy: -149.827920 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -428.851893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.851893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.950415 (E_RNA) where: Base-Base interactions energy: -288.076 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.313 local terms energy: -140.561065 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -425.672567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.672567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.838375 (E_RNA) where: Base-Base interactions energy: -290.411 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.041 local terms energy: -135.386371 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -44.005 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -334.980118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.980118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.027179 (E_RNA) where: Base-Base interactions energy: -222.903 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.186 local terms energy: -111.938127 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -298.969402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.969402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.585096 (E_RNA) where: Base-Base interactions energy: -184.645 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.152 local terms energy: -114.789012 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -291.013263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.013263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.167926 (E_RNA) where: Base-Base interactions energy: -184.740 where: short stacking energy: -94.652 Base-Backbone interact. energy: -0.305 local terms energy: -106.123547 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -22.257 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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -271.105804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.294571 (E_RNA) where: Base-Base interactions energy: -171.091 where: short stacking energy: -65.388 Base-Backbone interact. energy: 0.039 local terms energy: -100.242548 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -17.303 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -259.300814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.300814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.400796 (E_RNA) where: Base-Base interactions energy: -153.509 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.247 local terms energy: -105.645291 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -240.713488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.713488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.934594 (E_RNA) where: Base-Base interactions energy: -146.410 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.348 local terms energy: -94.176332 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -13.787 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -444.254526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.254526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.480970 (E_RNA) where: Base-Base interactions energy: -295.732 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.479 local terms energy: -148.270178 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -428.515867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.515867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.604901 (E_RNA) where: Base-Base interactions energy: -283.588 where: short stacking energy: -128.178 Base-Backbone interact. energy: 0.706 local terms energy: -145.722502 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -40.823 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: 395 Temperature: 1.000000 Total energy: -430.899120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.899120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.096592 (E_RNA) where: Base-Base interactions energy: -287.684 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.126 local terms energy: -143.286852 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -419.941697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.941697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.132777 (E_RNA) where: Base-Base interactions energy: -283.263 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.158 local terms energy: -136.711792 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -37.447 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -327.487679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.487679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.004936 (E_RNA) where: Base-Base interactions energy: -220.994 where: short stacking energy: -82.488 Base-Backbone interact. energy: -1.310 local terms energy: -105.701016 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -307.010097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.010097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.226372 (E_RNA) where: Base-Base interactions energy: -189.053 where: short stacking energy: -102.752 Base-Backbone interact. energy: -0.398 local terms energy: -117.775834 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -30.754 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -273.149006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.149006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.317366 (E_RNA) where: Base-Base interactions energy: -166.918 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.217 local terms energy: -106.181929 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -19.877 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: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -285.249669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.249669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.388242 (E_RNA) where: Base-Base interactions energy: -172.938 where: short stacking energy: -90.058 Base-Backbone interact. energy: 0.266 local terms energy: -112.716119 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -260.857092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.857092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.270033 (E_RNA) where: Base-Base interactions energy: -162.011 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.125 local terms energy: -99.134155 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -270.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.524683 (E_RNA) where: Base-Base interactions energy: -159.891 where: short stacking energy: -76.128 Base-Backbone interact. energy: 1.015 local terms energy: -111.647937 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -20.055 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -440.320891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.320891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.326356 (E_RNA) where: Base-Base interactions energy: -294.874 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.018 local terms energy: -145.433903 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -41.137 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -444.894397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.894397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.925385 (E_RNA) where: Base-Base interactions energy: -304.465 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.087 local terms energy: -140.373979 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -40.061 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -430.814503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.814503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.015315 (E_RNA) where: Base-Base interactions energy: -290.995 where: short stacking energy: -129.091 Base-Backbone interact. energy: -0.236 local terms energy: -139.783573 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -416.711474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.711474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.867429 (E_RNA) where: Base-Base interactions energy: -279.583 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.537 local terms energy: -136.747670 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -37.297 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: 396 Temperature: 1.100000 Total energy: -352.208466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.208466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.216513 (E_RNA) where: Base-Base interactions energy: -245.007 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.353 local terms energy: -106.856428 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -23.948 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: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -320.477651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.477651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541331 (E_RNA) where: Base-Base interactions energy: -203.073 where: short stacking energy: -86.936 Base-Backbone interact. energy: 0.059 local terms energy: -117.526628 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -26.891 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: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -287.683018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.683018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.793495 (E_RNA) where: Base-Base interactions energy: -166.932 where: short stacking energy: -74.256 Base-Backbone interact. energy: 0.422 local terms energy: -121.283119 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -256.835659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.835659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.895304 (E_RNA) where: Base-Base interactions energy: -165.619 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.342 local terms energy: -90.935025 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -13.652 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -264.802487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.802487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.987799 (E_RNA) where: Base-Base interactions energy: -165.613 where: short stacking energy: -79.243 Base-Backbone interact. energy: -0.138 local terms energy: -99.236147 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -18.755 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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -259.156353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.156353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.332442 (E_RNA) where: Base-Base interactions energy: -157.844 where: short stacking energy: -67.455 Base-Backbone interact. energy: 0.886 local terms energy: -102.374829 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -449.617669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.617669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730074 (E_RNA) where: Base-Base interactions energy: -303.029 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.013 local terms energy: -146.687426 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -448.771569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.771569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.018127 (E_RNA) where: Base-Base interactions energy: -308.606 where: short stacking energy: -136.953 Base-Backbone interact. energy: 0.211 local terms energy: -140.622750 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -426.023429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.023429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.120527 (E_RNA) where: Base-Base interactions energy: -287.642 where: short stacking energy: -130.753 Base-Backbone interact. energy: 0.190 local terms energy: -138.668127 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -426.651157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.651157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.711776 (E_RNA) where: Base-Base interactions energy: -281.830 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.182 local terms energy: -144.699840 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -376.569505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.569505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.850681 (E_RNA) where: Base-Base interactions energy: -250.097 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.139 local terms energy: -126.615017 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -32.365 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -309.028846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.028846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.515486 (E_RNA) where: Base-Base interactions energy: -182.368 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.123 local terms energy: -127.024412 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -30.771 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: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -283.299090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.299090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.417261 (E_RNA) where: Base-Base interactions energy: -178.814 where: short stacking energy: -88.325 Base-Backbone interact. energy: 0.820 local terms energy: -105.423405 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -270.957559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.957559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.119727 (E_RNA) where: Base-Base interactions energy: -164.659 where: short stacking energy: -78.672 Base-Backbone interact. energy: -1.423 local terms energy: -105.038031 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -255.412987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.412987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.829010 (E_RNA) where: Base-Base interactions energy: -149.733 where: short stacking energy: -62.290 Base-Backbone interact. energy: -0.063 local terms energy: -106.032406 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -14.989 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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -267.710351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.053344 (E_RNA) where: Base-Base interactions energy: -162.600 where: short stacking energy: -76.957 Base-Backbone interact. energy: 0.211 local terms energy: -105.665012 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -12.916 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -436.146143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.146143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.347881 (E_RNA) where: Base-Base interactions energy: -295.968 where: short stacking energy: -130.499 Base-Backbone interact. energy: 0.892 local terms energy: -141.272296 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -37.181 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: 398 Temperature: 0.950000 Total energy: -438.492341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.492341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.548525 (E_RNA) where: Base-Base interactions energy: -293.140 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.028 local terms energy: -145.380694 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.388 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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -419.279768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.279768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.380737 (E_RNA) where: Base-Base interactions energy: -280.119 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.078 local terms energy: -139.184537 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -409.701500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.701500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.701500 (E_RNA) where: Base-Base interactions energy: -280.195 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.266 local terms energy: -129.240843 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -37.195 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -376.816073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.816073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.916622 (E_RNA) where: Base-Base interactions energy: -261.680 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.316 local terms energy: -114.920689 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -32.168 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -320.648826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.648826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.753350 (E_RNA) where: Base-Base interactions energy: -192.305 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.177 local terms energy: -128.271392 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -26.922 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -277.069596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.069596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.550682 (E_RNA) where: Base-Base interactions energy: -169.576 where: short stacking energy: -76.075 Base-Backbone interact. energy: -0.059 local terms energy: -107.916018 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -20.489 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -270.670063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.670063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.780227 (E_RNA) where: Base-Base interactions energy: -166.437 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.213 local terms energy: -104.129473 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -26.625 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -267.004293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.386677 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.432 local terms energy: -104.896089 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -16.077 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: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -263.699723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.699723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.783054 (E_RNA) where: Base-Base interactions energy: -156.417 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.398 local terms energy: -106.968051 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -440.508032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.642463 (E_RNA) where: Base-Base interactions energy: -301.415 where: short stacking energy: -133.543 Base-Backbone interact. energy: 0.892 local terms energy: -140.119447 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -433.683203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.683203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.709355 (E_RNA) where: Base-Base interactions energy: -293.638 where: short stacking energy: -126.345 Base-Backbone interact. energy: -0.012 local terms energy: -140.059059 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -430.408311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.408311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.689509 (E_RNA) where: Base-Base interactions energy: -290.284 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.032 local terms energy: -140.373601 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -388.142194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.142194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.339046 (E_RNA) where: Base-Base interactions energy: -260.958 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.115 local terms energy: -127.265526 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -407.573267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.573267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.622538 (E_RNA) where: Base-Base interactions energy: -270.314 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.002 local terms energy: -137.305829 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -42.579 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -293.139464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.139464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.183381 (E_RNA) where: Base-Base interactions energy: -167.985 where: short stacking energy: -87.023 Base-Backbone interact. energy: -0.521 local terms energy: -124.677348 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -311.405899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.405899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.644905 (E_RNA) where: Base-Base interactions energy: -203.970 where: short stacking energy: -79.863 Base-Backbone interact. energy: -0.491 local terms energy: -107.184328 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -27.225 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: 399 Temperature: 1.250000 Total energy: -280.817857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.817857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.032061 (E_RNA) where: Base-Base interactions energy: -165.569 where: short stacking energy: -72.338 Base-Backbone interact. energy: 0.675 local terms energy: -116.138633 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -18.377 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -268.582788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.582788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.054274 (E_RNA) where: Base-Base interactions energy: -163.160 where: short stacking energy: -83.585 Base-Backbone interact. energy: -0.158 local terms energy: -105.736314 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -21.681 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -249.358667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.358667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.578292 (E_RNA) where: Base-Base interactions energy: -157.700 where: short stacking energy: -70.323 Base-Backbone interact. energy: -1.098 local terms energy: -90.779764 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -15.271 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: 400 Temperature: 0.900000 Total energy: -449.656095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.656095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.775234 (E_RNA) where: Base-Base interactions energy: -299.916 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.306 local terms energy: -149.553094 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.148 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -447.032917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.032917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.053703 (E_RNA) where: Base-Base interactions energy: -307.266 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.252 local terms energy: -139.536007 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -43.225 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -431.402863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.402863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.511204 (E_RNA) where: Base-Base interactions energy: -290.376 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.072 local terms energy: -141.063662 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -393.778139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.778139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.881766 (E_RNA) where: Base-Base interactions energy: -270.651 where: short stacking energy: -115.041 Base-Backbone interact. energy: -0.429 local terms energy: -122.802479 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -425.273542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.273542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.508748 (E_RNA) where: Base-Base interactions energy: -293.596 where: short stacking energy: -135.611 Base-Backbone interact. energy: -0.257 local terms energy: -131.655555 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -291.964537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.964537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.016314 (E_RNA) where: Base-Base interactions energy: -172.929 where: short stacking energy: -77.018 Base-Backbone interact. energy: -0.085 local terms energy: -119.001833 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -320.468675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.468675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.047658 (E_RNA) where: Base-Base interactions energy: -217.139 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.055 local terms energy: -103.853054 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -22.264 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -272.422636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.422636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.422636 (E_RNA) where: Base-Base interactions energy: -157.546 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.578 local terms energy: -114.298221 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -20.836 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: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -262.323652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.323652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.902697 (E_RNA) where: Base-Base interactions energy: -167.196 where: short stacking energy: -85.684 Base-Backbone interact. energy: -0.226 local terms energy: -95.481165 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -17.763 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -243.761873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.761873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.154424 (E_RNA) where: Base-Base interactions energy: -147.418 where: short stacking energy: -64.500 Base-Backbone interact. energy: -0.310 local terms energy: -96.426038 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -446.584638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.584638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.108372 (E_RNA) where: Base-Base interactions energy: -302.716 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.004 local terms energy: -144.388554 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -42.409 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -444.681465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.681465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.802086 (E_RNA) where: Base-Base interactions energy: -290.824 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.017 local terms energy: -153.961346 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -432.887886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.887886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.912293 (E_RNA) where: Base-Base interactions energy: -289.949 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.003 local terms energy: -142.960546 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -43.915 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -410.617243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.005304 (E_RNA) where: Base-Base interactions energy: -273.110 where: short stacking energy: -125.503 Base-Backbone interact. energy: -0.080 local terms energy: -137.815065 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -379.344961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.344961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667728 (E_RNA) where: Base-Base interactions energy: -258.477 where: short stacking energy: -109.628 Base-Backbone interact. energy: -0.121 local terms energy: -121.069525 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -293.688692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.688692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.741737 (E_RNA) where: Base-Base interactions energy: -183.457 where: short stacking energy: -94.702 Base-Backbone interact. energy: 0.524 local terms energy: -110.808837 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -23.906 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -272.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.801211 (E_RNA) where: Base-Base interactions energy: -176.825 where: short stacking energy: -84.375 Base-Backbone interact. energy: -0.271 local terms energy: -95.704678 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -22.276 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: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -277.377309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.377309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.625310 (E_RNA) where: Base-Base interactions energy: -162.171 where: short stacking energy: -77.252 Base-Backbone interact. energy: -0.479 local terms energy: -114.975591 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -269.784410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.784410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.331057 (E_RNA) where: Base-Base interactions energy: -159.220 where: short stacking energy: -74.082 Base-Backbone interact. energy: -0.313 local terms energy: -110.798003 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -227.630394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.630394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.464146 (E_RNA) where: Base-Base interactions energy: -130.963 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.212 local terms energy: -97.289172 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -447.722054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.722054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.025262 (E_RNA) where: Base-Base interactions energy: -300.991 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.174 local terms energy: -146.860798 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -42.254 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -442.201769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.201769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.235819 (E_RNA) where: Base-Base interactions energy: -301.704 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.027 local terms energy: -140.504867 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -42.951 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: 402 Temperature: 1.000000 Total energy: -439.389331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.389331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.641673 (E_RNA) where: Base-Base interactions energy: -290.619 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.110 local terms energy: -148.912127 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -42.770 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -429.900768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.900768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.286693 (E_RNA) where: Base-Base interactions energy: -283.801 where: short stacking energy: -122.399 Base-Backbone interact. energy: -0.246 local terms energy: -146.239730 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -388.977115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.977115 (E_RNA) where: Base-Base interactions energy: -260.072 where: short stacking energy: -108.832 Base-Backbone interact. energy: -0.180 local terms energy: -128.724821 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -32.774 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -284.215458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.215458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.327576 (E_RNA) where: Base-Base interactions energy: -177.669 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.054 local terms energy: -106.605093 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -294.599876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.599876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.863897 (E_RNA) where: Base-Base interactions energy: -187.333 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.226 local terms energy: -108.304957 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -33.882 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: 402 Temperature: 1.250000 Total energy: -277.945115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.945115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.257837 (E_RNA) where: Base-Base interactions energy: -170.047 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.186 local terms energy: -108.024340 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -261.352363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.352363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.621852 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.155 local terms energy: -105.627455 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -14.249 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: 402 Temperature: 1.350000 Total energy: -209.101542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.101542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.271105 (E_RNA) where: Base-Base interactions energy: -113.364 where: short stacking energy: -59.028 Base-Backbone interact. energy: -0.236 local terms energy: -97.670919 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 2.170 (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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -451.277356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.308575 (E_RNA) where: Base-Base interactions energy: -305.113 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.766 local terms energy: -145.429556 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -39.296 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: 403 Temperature: 0.950000 Total energy: -446.667680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.667680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.827457 (E_RNA) where: Base-Base interactions energy: -301.810 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.246 local terms energy: -144.771802 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -39.852 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -428.821401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.821401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.188523 (E_RNA) where: Base-Base interactions energy: -285.117 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.170 local terms energy: -143.901478 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -429.380046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.380046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.915927 (E_RNA) where: Base-Base interactions energy: -293.016 where: short stacking energy: -126.780 Base-Backbone interact. energy: -0.281 local terms energy: -136.618590 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -41.290 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: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -368.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.842397 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.730 local terms energy: -118.613270 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -32.911 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -293.952092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.952092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.335486 (E_RNA) where: Base-Base interactions energy: -177.563 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.126 local terms energy: -116.646713 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -21.256 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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -276.934810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.934810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.693567 (E_RNA) where: Base-Base interactions energy: -173.668 where: short stacking energy: -80.068 Base-Backbone interact. energy: 1.176 local terms energy: -105.201936 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -271.171754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.171754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.080352 (E_RNA) where: Base-Base interactions energy: -167.620 where: short stacking energy: -80.411 Base-Backbone interact. energy: -0.586 local terms energy: -103.874003 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -276.359908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.359908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.710575 (E_RNA) where: Base-Base interactions energy: -179.338 where: short stacking energy: -86.801 Base-Backbone interact. energy: 0.957 local terms energy: -98.329424 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -16.730 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: 403 Temperature: 1.350000 Total energy: -247.213830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.213830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.572850 (E_RNA) where: Base-Base interactions energy: -135.423 where: short stacking energy: -62.381 Base-Backbone interact. energy: -0.147 local terms energy: -112.003229 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -442.546610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.546610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.683913 (E_RNA) where: Base-Base interactions energy: -299.171 where: short stacking energy: -142.824 Base-Backbone interact. energy: 1.546 local terms energy: -145.058940 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -438.375028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.375028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.502004 (E_RNA) where: Base-Base interactions energy: -290.633 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.116 local terms energy: -147.752552 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -41.135 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -428.110408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.110408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.375079 (E_RNA) where: Base-Base interactions energy: -288.262 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.412 local terms energy: -139.700540 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -403.035644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.035644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.184078 (E_RNA) where: Base-Base interactions energy: -274.036 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.361 local terms energy: -128.787209 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -41.445 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -387.284955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.613093 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -109.500 Base-Backbone interact. energy: 1.276 local terms energy: -122.120752 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -296.767686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.767686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.422628 (E_RNA) where: Base-Base interactions energy: -179.911 where: short stacking energy: -99.383 Base-Backbone interact. energy: 1.616 local terms energy: -119.127786 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -27.670 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -296.817255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.817255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.022085 (E_RNA) where: Base-Base interactions energy: -184.358 where: short stacking energy: -96.271 Base-Backbone interact. energy: -1.130 local terms energy: -111.533833 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -273.661882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.661882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.661882 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.082 local terms energy: -103.755653 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -31.221 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -267.259114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.259114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.801868 (E_RNA) where: Base-Base interactions energy: -161.985 where: short stacking energy: -82.747 Base-Backbone interact. energy: -0.392 local terms energy: -105.424177 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -260.887631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.887631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.422342 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -76.929 Base-Backbone interact. energy: -0.521 local terms energy: -110.961393 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -21.704 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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -445.756075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.756075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.991976 (E_RNA) where: Base-Base interactions energy: -308.873 where: short stacking energy: -134.813 Base-Backbone interact. energy: -0.377 local terms energy: -136.741535 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -439.933229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.933229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.017801 (E_RNA) where: Base-Base interactions energy: -291.623 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.014 local terms energy: -148.381572 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -44.031 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -431.617287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.617287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.685626 (E_RNA) where: Base-Base interactions energy: -280.026 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.033 local terms energy: -151.626530 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -413.968319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.968319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.126942 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -115.211 Base-Backbone interact. energy: 0.025 local terms energy: -139.714446 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -35.315 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -388.008259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.008259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.013575 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.647 local terms energy: -139.516908 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.105 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -300.562492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.562492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.309939 (E_RNA) where: Base-Base interactions energy: -189.489 where: short stacking energy: -92.212 Base-Backbone interact. energy: 1.192 local terms energy: -113.012911 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -15.422 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -289.062266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.062266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.062266 (E_RNA) where: Base-Base interactions energy: -175.724 where: short stacking energy: -85.486 Base-Backbone interact. energy: -0.023 local terms energy: -113.315023 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -276.460572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.460572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.523570 (E_RNA) where: Base-Base interactions energy: -166.181 where: short stacking energy: -82.992 Base-Backbone interact. energy: -0.159 local terms energy: -110.183449 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -271.239107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.239107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.270205 (E_RNA) where: Base-Base interactions energy: -167.856 where: short stacking energy: -86.682 Base-Backbone interact. energy: 1.065 local terms energy: -104.479064 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -263.578167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.578167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.711151 (E_RNA) where: Base-Base interactions energy: -165.219 where: short stacking energy: -76.328 Base-Backbone interact. energy: 0.286 local terms energy: -98.778550 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -17.682 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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -442.775215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.775215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.814324 (E_RNA) where: Base-Base interactions energy: -302.225 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.199 local terms energy: -140.389843 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -431.591838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.591838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.765016 (E_RNA) where: Base-Base interactions energy: -293.713 where: short stacking energy: -126.813 Base-Backbone interact. energy: 1.029 local terms energy: -139.081819 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -428.118068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.118068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.363904 (E_RNA) where: Base-Base interactions energy: -294.726 where: short stacking energy: -116.273 Base-Backbone interact. energy: 0.946 local terms energy: -134.584507 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -424.904773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.904773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.979519 (E_RNA) where: Base-Base interactions energy: -281.431 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.183 local terms energy: -143.365682 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.369 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -398.682364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.707538 (E_RNA) where: Base-Base interactions energy: -274.351 where: short stacking energy: -120.190 Base-Backbone interact. energy: 0.848 local terms energy: -125.204577 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -278.696315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.696315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.378979 (E_RNA) where: Base-Base interactions energy: -177.196 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.566 local terms energy: -101.617105 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -281.295104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.295104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.354293 (E_RNA) where: Base-Base interactions energy: -172.157 where: short stacking energy: -84.188 Base-Backbone interact. energy: -0.327 local terms energy: -108.870175 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -20.789 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -269.810954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.810954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.022320 (E_RNA) where: Base-Base interactions energy: -161.184 where: short stacking energy: -76.881 Base-Backbone interact. energy: -0.101 local terms energy: -108.737211 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -22.732 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -255.063424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.063424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.182917 (E_RNA) where: Base-Base interactions energy: -157.807 where: short stacking energy: -69.109 Base-Backbone interact. energy: -0.524 local terms energy: -96.851726 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -252.871334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.871334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.291662 (E_RNA) where: Base-Base interactions energy: -148.912 where: short stacking energy: -66.186 Base-Backbone interact. energy: -1.065 local terms energy: -103.314178 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -16.290 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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -445.563717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.563717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.629110 (E_RNA) where: Base-Base interactions energy: -297.393 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.269 local terms energy: -147.966904 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.448 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -440.802925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.802925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.915816 (E_RNA) where: Base-Base interactions energy: -297.415 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.161 local terms energy: -143.340421 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -40.851 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -425.978402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.978402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.170858 (E_RNA) where: Base-Base interactions energy: -282.938 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.655 local terms energy: -142.577812 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -42.015 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: 407 Temperature: 1.050000 Total energy: -414.395453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.395453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.817660 (E_RNA) where: Base-Base interactions energy: -280.144 where: short stacking energy: -130.099 Base-Backbone interact. energy: -0.738 local terms energy: -133.935714 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -39.153 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -386.363407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.363407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.460001 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.008 local terms energy: -125.103531 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -295.201916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.201916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.620892 (E_RNA) where: Base-Base interactions energy: -175.195 where: short stacking energy: -86.852 Base-Backbone interact. energy: -0.838 local terms energy: -119.588420 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -289.457866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.457866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.653679 (E_RNA) where: Base-Base interactions energy: -171.875 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.100 local terms energy: -117.678232 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -22.847 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -263.730005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.730005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.780581 (E_RNA) where: Base-Base interactions energy: -154.100 where: short stacking energy: -73.271 Base-Backbone interact. energy: -0.210 local terms energy: -109.471181 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -256.807603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.807603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.920317 (E_RNA) where: Base-Base interactions energy: -155.497 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.816 local terms energy: -101.606751 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -13.555 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: 407 Temperature: 1.350000 Total energy: -270.844245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.844245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.999099 (E_RNA) where: Base-Base interactions energy: -164.580 where: short stacking energy: -85.355 Base-Backbone interact. energy: -2.053 local terms energy: -104.365759 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -23.624 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: 408 Temperature: 0.900000 Total energy: -442.723532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.723532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.026083 (E_RNA) where: Base-Base interactions energy: -293.299 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.284 local terms energy: -149.442958 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -41.660 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -440.017894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.017894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.476102 (E_RNA) where: Base-Base interactions energy: -297.660 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.276 local terms energy: -142.539407 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -415.004226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.004226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.095621 (E_RNA) where: Base-Base interactions energy: -272.001 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.499 local terms energy: -142.595863 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -37.827 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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -420.061066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.061066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.136551 (E_RNA) where: Base-Base interactions energy: -285.294 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.085 local terms energy: -134.758335 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -41.776 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -380.156196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.281004 (E_RNA) where: Base-Base interactions energy: -265.969 where: short stacking energy: -106.966 Base-Backbone interact. energy: -0.203 local terms energy: -114.108977 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -29.294 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: 408 Temperature: 1.150000 Total energy: -305.431849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.431849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.572412 (E_RNA) where: Base-Base interactions energy: -188.178 where: short stacking energy: -101.147 Base-Backbone interact. energy: -0.034 local terms energy: -117.359986 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -289.256759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.256759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694711 (E_RNA) where: Base-Base interactions energy: -176.617 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.476 local terms energy: -112.602304 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -24.362 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -272.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.281979 (E_RNA) where: Base-Base interactions energy: -177.348 where: short stacking energy: -75.933 Base-Backbone interact. energy: 0.377 local terms energy: -95.311599 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -18.404 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -260.493472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.493472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.553170 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -76.071 Base-Backbone interact. energy: -0.223 local terms energy: -91.150070 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -249.323195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.323195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.759808 (E_RNA) where: Base-Base interactions energy: -150.715 where: short stacking energy: -75.154 Base-Backbone interact. energy: 0.214 local terms energy: -99.258584 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -446.397312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.397312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.428198 (E_RNA) where: Base-Base interactions energy: -307.547 where: short stacking energy: -132.526 Base-Backbone interact. energy: -0.173 local terms energy: -138.708187 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -41.334 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -423.844190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.844190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.857738 (E_RNA) where: Base-Base interactions energy: -274.853 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.059 local terms energy: -148.945066 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -419.877650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.877650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.157788 (E_RNA) where: Base-Base interactions energy: -271.646 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.013 local terms energy: -148.498742 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -38.816 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: 409 Temperature: 1.050000 Total energy: -387.602027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.602027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.778554 (E_RNA) where: Base-Base interactions energy: -248.075 where: short stacking energy: -109.008 Base-Backbone interact. energy: -1.386 local terms energy: -138.317575 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -419.910191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.910191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.167560 (E_RNA) where: Base-Base interactions energy: -280.849 where: short stacking energy: -129.151 Base-Backbone interact. energy: 0.679 local terms energy: -139.997374 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -295.668398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.668398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.197781 (E_RNA) where: Base-Base interactions energy: -196.909 where: short stacking energy: -88.894 Base-Backbone interact. energy: -0.006 local terms energy: -99.283078 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -291.784843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.784843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.904116 (E_RNA) where: Base-Base interactions energy: -170.117 where: short stacking energy: -82.542 Base-Backbone interact. energy: 0.855 local terms energy: -122.641768 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -267.406009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.406009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.663504 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -79.986 Base-Backbone interact. energy: -0.306 local terms energy: -106.212401 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -270.078701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.078701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.299851 (E_RNA) where: Base-Base interactions energy: -164.730 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.072 local terms energy: -105.498190 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -236.150129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.150129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.286786 (E_RNA) where: Base-Base interactions energy: -143.679 where: short stacking energy: -55.689 Base-Backbone interact. energy: 0.069 local terms energy: -92.676769 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -443.503391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.503391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.607948 (E_RNA) where: Base-Base interactions energy: -303.148 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.201 local terms energy: -140.259448 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -42.820 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -419.484239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.484239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.513013 (E_RNA) where: Base-Base interactions energy: -292.736 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.102 local terms energy: -126.674630 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.453 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -400.392924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.392924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.445349 (E_RNA) where: Base-Base interactions energy: -269.304 where: short stacking energy: -123.769 Base-Backbone interact. energy: 0.491 local terms energy: -131.631900 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -387.672610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.672610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.808411 (E_RNA) where: Base-Base interactions energy: -258.356 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.106 local terms energy: -129.346618 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -30.587 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -400.374800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.374800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.875799 (E_RNA) where: Base-Base interactions energy: -263.000 where: short stacking energy: -114.439 Base-Backbone interact. energy: -0.215 local terms energy: -137.660967 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -42.097 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -279.333320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.333320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.462017 (E_RNA) where: Base-Base interactions energy: -164.848 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.238 local terms energy: -114.375463 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -272.045409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.045409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.411254 (E_RNA) where: Base-Base interactions energy: -162.120 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.572 local terms energy: -109.719299 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -275.121205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.121205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.201044 (E_RNA) where: Base-Base interactions energy: -165.584 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.501 local terms energy: -109.116289 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -259.820981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.820981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.093515 (E_RNA) where: Base-Base interactions energy: -150.280 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.922 local terms energy: -108.891468 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -258.494214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.494214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.601374 (E_RNA) where: Base-Base interactions energy: -166.190 where: short stacking energy: -68.050 Base-Backbone interact. energy: -0.695 local terms energy: -91.716070 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -16.159 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: 411 Temperature: 0.900000 Total energy: -454.097723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.097723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.570570 (E_RNA) where: Base-Base interactions energy: -300.222 where: short stacking energy: -142.096 Base-Backbone interact. energy: -0.004 local terms energy: -154.344855 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -46.579 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -424.944931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.944931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.304472 (E_RNA) where: Base-Base interactions energy: -292.468 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.691 local terms energy: -132.145310 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -37.503 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: 411 Temperature: 1.000000 Total energy: -408.699145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.699145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.167954 (E_RNA) where: Base-Base interactions energy: -270.556 where: short stacking energy: -109.040 Base-Backbone interact. energy: 1.067 local terms energy: -139.678281 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -422.616983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.616983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.634157 (E_RNA) where: Base-Base interactions energy: -303.442 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.072 local terms energy: -119.120329 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -36.936 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -378.080759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.109178 (E_RNA) where: Base-Base interactions energy: -255.739 where: short stacking energy: -102.745 Base-Backbone interact. energy: -0.293 local terms energy: -122.077118 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -27.492 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -309.518705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.518705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.668922 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -94.888 Base-Backbone interact. energy: -0.056 local terms energy: -121.655282 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -283.320180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.320180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.464145 (E_RNA) where: Base-Base interactions energy: -175.505 where: short stacking energy: -76.445 Base-Backbone interact. energy: 1.143 local terms energy: -109.102363 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -257.960052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.960052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.155321 (E_RNA) where: Base-Base interactions energy: -156.563 where: short stacking energy: -66.327 Base-Backbone interact. energy: 5.738 local terms energy: -107.330479 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -283.172027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.172027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.303283 (E_RNA) where: Base-Base interactions energy: -184.973 where: short stacking energy: -73.480 Base-Backbone interact. energy: -1.178 local terms energy: -97.152676 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -248.823824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.823824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.022599 (E_RNA) where: Base-Base interactions energy: -154.552 where: short stacking energy: -68.742 Base-Backbone interact. energy: 0.591 local terms energy: -95.061295 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -442.096692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.096692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.202673 (E_RNA) where: Base-Base interactions energy: -295.986 where: short stacking energy: -133.498 Base-Backbone interact. energy: -0.015 local terms energy: -146.201596 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -434.154394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.154394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.350934 (E_RNA) where: Base-Base interactions energy: -295.316 where: short stacking energy: -131.549 Base-Backbone interact. energy: -0.158 local terms energy: -138.876347 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -435.174568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.174568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.199570 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -127.962 Base-Backbone interact. energy: -0.120 local terms energy: -140.218985 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -44.105 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -406.573465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.573465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.083807 (E_RNA) where: Base-Base interactions energy: -277.278 where: short stacking energy: -114.285 Base-Backbone interact. energy: 0.670 local terms energy: -130.475562 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -38.699 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -401.958037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.958037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.032252 (E_RNA) where: Base-Base interactions energy: -268.304 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.103 local terms energy: -133.625505 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -282.319302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.319302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.431254 (E_RNA) where: Base-Base interactions energy: -179.614 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.868 local terms energy: -101.949054 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -279.197878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.197878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.373941 (E_RNA) where: Base-Base interactions energy: -161.635 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.465 local terms energy: -117.274134 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -19.364 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -274.164717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.164717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.686093 (E_RNA) where: Base-Base interactions energy: -162.255 where: short stacking energy: -80.391 Base-Backbone interact. energy: -0.796 local terms energy: -111.635623 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -280.301930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.301930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.458821 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.110 local terms energy: -96.687437 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -21.167 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -244.468448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.468448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.011895 (E_RNA) where: Base-Base interactions energy: -150.895 where: short stacking energy: -66.135 Base-Backbone interact. energy: -1.536 local terms energy: -92.581018 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -14.732 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: 413 Temperature: 0.900000 Total energy: -436.672256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.672256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.752335 (E_RNA) where: Base-Base interactions energy: -288.692 where: short stacking energy: -129.404 Base-Backbone interact. energy: 0.609 local terms energy: -148.669698 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -44.316 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: 413 Temperature: 0.950000 Total energy: -428.885251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.998748 (E_RNA) where: Base-Base interactions energy: -288.104 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.098 local terms energy: -140.796991 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -42.754 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -424.969745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.969745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.046552 (E_RNA) where: Base-Base interactions energy: -288.171 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.397 local terms energy: -136.478505 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -411.638668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.919258 (E_RNA) where: Base-Base interactions energy: -286.054 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.169 local terms energy: -125.695935 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -402.673875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.673875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.979159 (E_RNA) where: Base-Base interactions energy: -265.307 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.137 local terms energy: -137.534977 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -310.896929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.896929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.503064 (E_RNA) where: Base-Base interactions energy: -193.111 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.212 local terms energy: -118.179846 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -297.454586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.454586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.740794 (E_RNA) where: Base-Base interactions energy: -205.794 where: short stacking energy: -100.341 Base-Backbone interact. energy: 2.416 local terms energy: -94.363590 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -26.632 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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -279.076551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.076551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.178391 (E_RNA) where: Base-Base interactions energy: -161.594 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.232 local terms energy: -117.353197 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -248.827344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.827344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.871834 (E_RNA) where: Base-Base interactions energy: -144.463 where: short stacking energy: -54.427 Base-Backbone interact. energy: -0.664 local terms energy: -103.744735 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -12.215 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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -240.415324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.415324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.088870 (E_RNA) where: Base-Base interactions energy: -141.173 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.536 local terms energy: -99.379890 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -14.466 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: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -435.558939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.558939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.742086 (E_RNA) where: Base-Base interactions energy: -292.564 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.005 local terms energy: -143.173471 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -42.340 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: 414 Temperature: 0.950000 Total energy: -438.093644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.093644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.175940 (E_RNA) where: Base-Base interactions energy: -293.199 where: short stacking energy: -125.091 Base-Backbone interact. energy: -0.050 local terms energy: -144.926361 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -40.537 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -426.983399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.983399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.253796 (E_RNA) where: Base-Base interactions energy: -289.151 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.012 local terms energy: -138.091331 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -402.398569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.398569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.575790 (E_RNA) where: Base-Base interactions energy: -268.274 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.157 local terms energy: -134.144641 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -401.997058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.997058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.347631 (E_RNA) where: Base-Base interactions energy: -274.995 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.220 local terms energy: -127.132580 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -316.617298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.617298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.810781 (E_RNA) where: Base-Base interactions energy: -207.804 where: short stacking energy: -99.898 Base-Backbone interact. energy: 1.597 local terms energy: -110.603800 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -291.369994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.369994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.392961 (E_RNA) where: Base-Base interactions energy: -178.610 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.035 local terms energy: -112.747231 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -270.186191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.186191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.913958 (E_RNA) where: Base-Base interactions energy: -165.384 where: short stacking energy: -75.594 Base-Backbone interact. energy: -0.112 local terms energy: -105.417820 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -261.721100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.721100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.878301 (E_RNA) where: Base-Base interactions energy: -161.475 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.550 local terms energy: -99.853649 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -28.503 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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -248.124619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.124619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.435797 (E_RNA) where: Base-Base interactions energy: -160.046 where: short stacking energy: -76.685 Base-Backbone interact. energy: 1.077 local terms energy: -89.466044 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -19.880 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: 415 Temperature: 0.900000 Total energy: -441.384487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.384487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.718977 (E_RNA) where: Base-Base interactions energy: -296.471 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.646 local terms energy: -144.601065 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -442.215923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.215923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.288895 (E_RNA) where: Base-Base interactions energy: -300.531 where: short stacking energy: -145.248 Base-Backbone interact. energy: 0.056 local terms energy: -141.814271 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -424.463060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.463060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.599871 (E_RNA) where: Base-Base interactions energy: -296.309 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.357 local terms energy: -127.934059 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -41.180 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: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -419.592917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.592917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.592917 (E_RNA) where: Base-Base interactions energy: -277.922 where: short stacking energy: -129.783 Base-Backbone interact. energy: -0.029 local terms energy: -141.641794 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -37.953 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -386.966647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.966647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.966647 (E_RNA) where: Base-Base interactions energy: -266.224 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.032 local terms energy: -120.710401 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -31.960 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: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -333.032619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.032619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.044851 (E_RNA) where: Base-Base interactions energy: -224.281 where: short stacking energy: -95.055 Base-Backbone interact. energy: -0.276 local terms energy: -108.488277 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -28.825 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -282.482795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.482795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.002966 (E_RNA) where: Base-Base interactions energy: -171.678 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.142 local terms energy: -111.183885 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -23.697 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: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -272.537432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.537432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.537432 (E_RNA) where: Base-Base interactions energy: -159.206 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.159 local terms energy: -113.172403 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -21.460 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -261.656498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.656498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.823420 (E_RNA) where: Base-Base interactions energy: -174.616 where: short stacking energy: -71.246 Base-Backbone interact. energy: -0.461 local terms energy: -86.746141 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -275.586710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.586710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.238270 (E_RNA) where: Base-Base interactions energy: -163.932 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.835 local terms energy: -111.471348 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -25.460 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -447.568542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.568542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.903474 (E_RNA) where: Base-Base interactions energy: -302.605 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.029 local terms energy: -145.269737 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -440.900152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.900152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.074193 (E_RNA) where: Base-Base interactions energy: -292.589 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.127 local terms energy: -148.358616 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -44.023 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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -426.979412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.979412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.394116 (E_RNA) where: Base-Base interactions energy: -282.936 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.151 local terms energy: -144.306668 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -402.073017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.073017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.528310 (E_RNA) where: Base-Base interactions energy: -272.863 where: short stacking energy: -125.364 Base-Backbone interact. energy: -0.932 local terms energy: -128.734046 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -38.454 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -332.234315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.234315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.376829 (E_RNA) where: Base-Base interactions energy: -205.853 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.354 local terms energy: -126.169857 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -23.473 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -375.090168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235572 (E_RNA) where: Base-Base interactions energy: -264.401 where: short stacking energy: -104.791 Base-Backbone interact. energy: 0.917 local terms energy: -111.751277 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -30.340 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -282.421262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.421262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.601992 (E_RNA) where: Base-Base interactions energy: -164.053 where: short stacking energy: -91.433 Base-Backbone interact. energy: -0.345 local terms energy: -118.204261 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -22.116 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: 416 Temperature: 1.250000 Total energy: -266.076534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.076534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.438776 (E_RNA) where: Base-Base interactions energy: -152.663 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.887 local terms energy: -113.889408 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -255.300508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.300508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.626535 (E_RNA) where: Base-Base interactions energy: -158.538 where: short stacking energy: -73.398 Base-Backbone interact. energy: 0.648 local terms energy: -97.737153 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -19.052 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: 416 Temperature: 1.350000 Total energy: -261.642093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.642093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.017266 (E_RNA) where: Base-Base interactions energy: -158.501 where: short stacking energy: -71.742 Base-Backbone interact. energy: 1.176 local terms energy: -104.691767 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -451.929318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.929318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.957942 (E_RNA) where: Base-Base interactions energy: -298.979 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.925 local terms energy: -152.054350 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -44.086 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: 417 Temperature: 0.950000 Total energy: -430.001126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.001126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260845 (E_RNA) where: Base-Base interactions energy: -285.692 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.510 local terms energy: -144.059027 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -36.858 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: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -418.742228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.742228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.808625 (E_RNA) where: Base-Base interactions energy: -281.570 where: short stacking energy: -120.069 Base-Backbone interact. energy: -0.075 local terms energy: -137.163953 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -38.044 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -420.060334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.060334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.409402 (E_RNA) where: Base-Base interactions energy: -285.904 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.009 local terms energy: -134.496096 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -41.392 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -344.600794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.600794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.845876 (E_RNA) where: Base-Base interactions energy: -216.377 where: short stacking energy: -94.786 Base-Backbone interact. energy: -0.282 local terms energy: -128.187378 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -357.983075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.983075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.308391 (E_RNA) where: Base-Base interactions energy: -232.812 where: short stacking energy: -101.567 Base-Backbone interact. energy: -0.120 local terms energy: -125.376048 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -300.707563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.707563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.999030 (E_RNA) where: Base-Base interactions energy: -183.458 where: short stacking energy: -90.963 Base-Backbone interact. energy: 0.020 local terms energy: -117.561613 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -23.526 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -313.249897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.249897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.457863 (E_RNA) where: Base-Base interactions energy: -206.802 where: short stacking energy: -77.951 Base-Backbone interact. energy: -0.029 local terms energy: -106.626790 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -262.594493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.594493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.656869 (E_RNA) where: Base-Base interactions energy: -165.840 where: short stacking energy: -76.839 Base-Backbone interact. energy: 0.091 local terms energy: -96.907251 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -258.590844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.590844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.702763 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.246 local terms energy: -104.983322 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -444.426836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.426836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.485938 (E_RNA) where: Base-Base interactions energy: -302.288 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.080 local terms energy: -142.118079 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -41.269 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -431.687539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.687539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.976857 (E_RNA) where: Base-Base interactions energy: -300.200 where: short stacking energy: -138.320 Base-Backbone interact. energy: 0.396 local terms energy: -132.173231 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -436.336284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.336284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.781146 (E_RNA) where: Base-Base interactions energy: -291.003 where: short stacking energy: -128.094 Base-Backbone interact. energy: 0.002 local terms energy: -145.780091 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -416.313009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.313009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.591434 (E_RNA) where: Base-Base interactions energy: -280.092 where: short stacking energy: -123.787 Base-Backbone interact. energy: -0.415 local terms energy: -136.084349 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -364.630653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.630653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.764404 (E_RNA) where: Base-Base interactions energy: -247.064 where: short stacking energy: -99.652 Base-Backbone interact. energy: -1.139 local terms energy: -116.561931 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -30.904 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -319.897558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.897558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.978642 (E_RNA) where: Base-Base interactions energy: -204.930 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.260 local terms energy: -114.787880 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -19.272 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -298.113772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.113772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.899601 (E_RNA) where: Base-Base interactions energy: -200.246 where: short stacking energy: -77.329 Base-Backbone interact. energy: -0.301 local terms energy: -98.352687 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -16.502 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -268.788145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.788145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.000027 (E_RNA) where: Base-Base interactions energy: -160.921 where: short stacking energy: -72.591 Base-Backbone interact. energy: -1.779 local terms energy: -106.300689 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -248.066122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.066122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.819604 (E_RNA) where: Base-Base interactions energy: -151.127 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.805 local terms energy: -96.888388 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -7.160 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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -264.869950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.869950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.119404 (E_RNA) where: Base-Base interactions energy: -163.483 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.338 local terms energy: -101.298672 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -24.781 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: 419 Temperature: 0.900000 Total energy: -439.440465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.440465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.586234 (E_RNA) where: Base-Base interactions energy: -298.082 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.551 local terms energy: -140.952897 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -40.099 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -437.666942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.666942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.724318 (E_RNA) where: Base-Base interactions energy: -293.763 where: short stacking energy: -124.842 Base-Backbone interact. energy: -0.052 local terms energy: -143.910149 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -40.710 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: 419 Temperature: 1.000000 Total energy: -433.217076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.217076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.452044 (E_RNA) where: Base-Base interactions energy: -292.914 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.097 local terms energy: -140.440351 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -43.366 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -404.320821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.320821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.384138 (E_RNA) where: Base-Base interactions energy: -281.599 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.525 local terms energy: -122.260123 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -371.393459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.393459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.053147 (E_RNA) where: Base-Base interactions energy: -247.846 where: short stacking energy: -107.080 Base-Backbone interact. energy: -0.014 local terms energy: -124.192904 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -329.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.374706 (E_RNA) where: Base-Base interactions energy: -220.701 where: short stacking energy: -101.219 Base-Backbone interact. energy: -0.188 local terms energy: -108.485939 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -282.805219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.805219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.828697 (E_RNA) where: Base-Base interactions energy: -162.769 where: short stacking energy: -73.472 Base-Backbone interact. energy: -1.040 local terms energy: -119.019001 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -21.693 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -287.967770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.967770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078356 (E_RNA) where: Base-Base interactions energy: -169.875 where: short stacking energy: -84.942 Base-Backbone interact. energy: -1.110 local terms energy: -117.092870 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -18.763 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: 419 Temperature: 1.300000 Total energy: -260.425249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.425249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.081827 (E_RNA) where: Base-Base interactions energy: -155.635 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.068 local terms energy: -105.379259 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -20.773 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -255.467587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.467587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.631888 (E_RNA) where: Base-Base interactions energy: -152.178 where: short stacking energy: -68.450 Base-Backbone interact. energy: -0.980 local terms energy: -102.474161 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -444.792203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.792203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.834069 (E_RNA) where: Base-Base interactions energy: -294.187 where: short stacking energy: -138.098 Base-Backbone interact. energy: -0.131 local terms energy: -150.516374 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -435.305535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.305535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.426288 (E_RNA) where: Base-Base interactions energy: -299.077 where: short stacking energy: -136.696 Base-Backbone interact. energy: 0.064 local terms energy: -136.413175 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -43.619 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: 420 Temperature: 1.000000 Total energy: -429.977107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.977107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.993871 (E_RNA) where: Base-Base interactions energy: -283.971 where: short stacking energy: -128.785 Base-Backbone interact. energy: -0.003 local terms energy: -146.019511 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -417.240848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.240848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.277485 (E_RNA) where: Base-Base interactions energy: -274.432 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.104 local terms energy: -142.741928 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -341.211275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.211275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.484014 (E_RNA) where: Base-Base interactions energy: -217.846 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.194 local terms energy: -123.444112 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -344.611758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.611758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.627195 (E_RNA) where: Base-Base interactions energy: -231.037 where: short stacking energy: -102.189 Base-Backbone interact. energy: -0.048 local terms energy: -113.542508 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -278.777038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.777038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.940291 (E_RNA) where: Base-Base interactions energy: -159.332 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.615 local terms energy: -118.993027 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -22.144 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: 420 Temperature: 1.250000 Total energy: -267.784716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.784716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.301445 (E_RNA) where: Base-Base interactions energy: -172.662 where: short stacking energy: -86.720 Base-Backbone interact. energy: 0.605 local terms energy: -96.244699 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -269.434651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.434651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599533 (E_RNA) where: Base-Base interactions energy: -156.908 where: short stacking energy: -74.089 Base-Backbone interact. energy: -0.439 local terms energy: -112.253099 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -261.539942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.539942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.688897 (E_RNA) where: Base-Base interactions energy: -163.079 where: short stacking energy: -81.109 Base-Backbone interact. energy: -0.624 local terms energy: -97.985710 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -445.151947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.151947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.333985 (E_RNA) where: Base-Base interactions energy: -300.714 where: short stacking energy: -130.618 Base-Backbone interact. energy: -0.036 local terms energy: -144.584005 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -39.934 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -431.023955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.023955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083454 (E_RNA) where: Base-Base interactions energy: -285.629 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.283 local terms energy: -145.171394 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -42.779 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: 421 Temperature: 1.000000 Total energy: -437.421669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.421669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.516219 (E_RNA) where: Base-Base interactions energy: -294.274 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.666 local terms energy: -142.575656 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -421.129765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.129765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.322840 (E_RNA) where: Base-Base interactions energy: -285.360 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.107 local terms energy: -135.855943 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -38.773 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: 421 Temperature: 1.100000 Total energy: -342.654382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.888744 (E_RNA) where: Base-Base interactions energy: -217.829 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.209 local terms energy: -124.851128 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -33.068 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -349.926970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.926970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.007476 (E_RNA) where: Base-Base interactions energy: -226.805 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.877 local terms energy: -122.325390 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -23.536 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -286.998076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.998076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.214854 (E_RNA) where: Base-Base interactions energy: -179.778 where: short stacking energy: -86.764 Base-Backbone interact. energy: 0.618 local terms energy: -108.054533 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -277.386171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.386171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.466839 (E_RNA) where: Base-Base interactions energy: -166.479 where: short stacking energy: -86.533 Base-Backbone interact. energy: 0.493 local terms energy: -111.480251 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -262.043897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.043897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.279692 (E_RNA) where: Base-Base interactions energy: -157.346 where: short stacking energy: -66.740 Base-Backbone interact. energy: 2.186 local terms energy: -107.120030 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -266.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.584809 (E_RNA) where: Base-Base interactions energy: -159.957 where: short stacking energy: -69.052 Base-Backbone interact. energy: -0.230 local terms energy: -106.397325 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -18.992 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: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -449.597014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.597014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.904247 (E_RNA) where: Base-Base interactions energy: -298.474 where: short stacking energy: -132.073 Base-Backbone interact. energy: -0.011 local terms energy: -151.418485 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -43.694 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: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -440.306979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.306979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.920713 (E_RNA) where: Base-Base interactions energy: -300.004 where: short stacking energy: -130.395 Base-Backbone interact. energy: 0.025 local terms energy: -140.941789 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -43.391 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -423.813528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.813528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.019887 (E_RNA) where: Base-Base interactions energy: -288.261 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.151 local terms energy: -135.607400 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -37.246 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: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -423.825346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.825346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.854799 (E_RNA) where: Base-Base interactions energy: -280.650 where: short stacking energy: -134.682 Base-Backbone interact. energy: -0.800 local terms energy: -142.405252 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -370.928668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.928668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.510147 (E_RNA) where: Base-Base interactions energy: -257.884 where: short stacking energy: -112.891 Base-Backbone interact. energy: 0.438 local terms energy: -114.063602 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -311.374269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.374269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.751764 (E_RNA) where: Base-Base interactions energy: -188.705 where: short stacking energy: -90.400 Base-Backbone interact. energy: -0.417 local terms energy: -122.629712 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -279.376292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.376292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.627092 (E_RNA) where: Base-Base interactions energy: -171.280 where: short stacking energy: -83.708 Base-Backbone interact. energy: -1.778 local terms energy: -106.568642 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -266.456945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.456945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.815998 (E_RNA) where: Base-Base interactions energy: -164.265 where: short stacking energy: -74.021 Base-Backbone interact. energy: -1.281 local terms energy: -101.270547 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -270.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.047870 (E_RNA) where: Base-Base interactions energy: -173.431 where: short stacking energy: -92.420 Base-Backbone interact. energy: 0.165 local terms energy: -96.781371 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -261.975409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.975409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.332862 (E_RNA) where: Base-Base interactions energy: -154.527 where: short stacking energy: -70.772 Base-Backbone interact. energy: -0.523 local terms energy: -107.282224 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -446.085287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.085287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.117276 (E_RNA) where: Base-Base interactions energy: -294.590 where: short stacking energy: -123.021 Base-Backbone interact. energy: -0.005 local terms energy: -151.522313 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -43.515 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -432.172311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.172311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.527066 (E_RNA) where: Base-Base interactions energy: -289.038 where: short stacking energy: -133.538 Base-Backbone interact. energy: -0.005 local terms energy: -143.484705 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -420.765680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.765680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.829193 (E_RNA) where: Base-Base interactions energy: -291.641 where: short stacking energy: -127.592 Base-Backbone interact. energy: 1.299 local terms energy: -130.487745 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -426.646523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.646523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.646523 (E_RNA) where: Base-Base interactions energy: -286.643 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.022 local terms energy: -139.980964 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -39.670 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -371.917321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.917321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.212215 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -107.377 Base-Backbone interact. energy: -0.122 local terms energy: -124.993106 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -29.726 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -307.237973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.237973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.437887 (E_RNA) where: Base-Base interactions energy: -192.362 where: short stacking energy: -94.864 Base-Backbone interact. energy: -0.749 local terms energy: -114.327348 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -23.212 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: 423 Temperature: 1.200000 Total energy: -291.427025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.427025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.754183 (E_RNA) where: Base-Base interactions energy: -173.134 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.035 local terms energy: -118.585510 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -27.777 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -268.969008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.969008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.082931 (E_RNA) where: Base-Base interactions energy: -159.426 where: short stacking energy: -72.747 Base-Backbone interact. energy: 6.077 local terms energy: -115.733884 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -23.588 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -240.320974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.320974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.057213 (E_RNA) where: Base-Base interactions energy: -146.967 where: short stacking energy: -68.302 Base-Backbone interact. energy: -0.088 local terms energy: -94.002513 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -22.911 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -247.939196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.939196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.075734 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.211 local terms energy: -103.734302 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -446.668055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.668055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.750549 (E_RNA) where: Base-Base interactions energy: -298.441 where: short stacking energy: -131.394 Base-Backbone interact. energy: -0.348 local terms energy: -147.961481 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -435.504894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.504894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.589667 (E_RNA) where: Base-Base interactions energy: -292.377 where: short stacking energy: -132.470 Base-Backbone interact. energy: 0.017 local terms energy: -143.229692 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -43.074 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -434.871061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.871061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.954867 (E_RNA) where: Base-Base interactions energy: -283.878 where: short stacking energy: -127.842 Base-Backbone interact. energy: -0.012 local terms energy: -151.064886 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -40.516 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -419.420462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.420462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.521292 (E_RNA) where: Base-Base interactions energy: -284.187 where: short stacking energy: -125.710 Base-Backbone interact. energy: -0.308 local terms energy: -135.026635 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -39.705 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -383.760929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.760929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.978560 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.463 local terms energy: -122.727263 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -26.066 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -309.091456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.091456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.570287 (E_RNA) where: Base-Base interactions energy: -199.731 where: short stacking energy: -89.122 Base-Backbone interact. energy: -0.170 local terms energy: -109.669339 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -291.031310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.031310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.358422 (E_RNA) where: Base-Base interactions energy: -182.625 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.016 local terms energy: -108.718137 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -28.783 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -268.023223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.023223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.975764 (E_RNA) where: Base-Base interactions energy: -162.592 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.314 local terms energy: -106.069793 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -264.312104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.312104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.693138 (E_RNA) where: Base-Base interactions energy: -172.976 where: short stacking energy: -80.057 Base-Backbone interact. energy: -0.320 local terms energy: -91.396727 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -22.263 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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -200.829618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.829618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.108954 (E_RNA) where: Base-Base interactions energy: -123.279 where: short stacking energy: -40.858 Base-Backbone interact. energy: 0.324 local terms energy: -82.153778 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 4.279 (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: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -445.429182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.429182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.763531 (E_RNA) where: Base-Base interactions energy: -296.061 where: short stacking energy: -139.524 Base-Backbone interact. energy: -0.166 local terms energy: -149.536670 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -432.919273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.919273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.951326 (E_RNA) where: Base-Base interactions energy: -272.720 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.306 local terms energy: -159.924676 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -430.729713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.729713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.828565 (E_RNA) where: Base-Base interactions energy: -296.623 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.013 local terms energy: -134.192257 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -41.555 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: 425 Temperature: 1.050000 Total energy: -420.331783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.331783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.404344 (E_RNA) where: Base-Base interactions energy: -285.756 where: short stacking energy: -128.627 Base-Backbone interact. energy: 0.590 local terms energy: -135.238468 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -37.349 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -369.055473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.055473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.074863 (E_RNA) where: Base-Base interactions energy: -247.977 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.448 local terms energy: -120.649355 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -304.556760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.556760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.271222 (E_RNA) where: Base-Base interactions energy: -183.511 where: short stacking energy: -102.062 Base-Backbone interact. energy: 0.108 local terms energy: -121.867640 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -282.605965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.605965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.891968 (E_RNA) where: Base-Base interactions energy: -174.252 where: short stacking energy: -77.615 Base-Backbone interact. energy: -0.471 local terms energy: -108.169465 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -285.646047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.646047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.884314 (E_RNA) where: Base-Base interactions energy: -175.796 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.175 local terms energy: -109.912901 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -269.142167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.142167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599500 (E_RNA) where: Base-Base interactions energy: -165.211 where: short stacking energy: -79.957 Base-Backbone interact. energy: -0.185 local terms energy: -104.204286 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -18.274 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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -214.627643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.627643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.048575 (E_RNA) where: Base-Base interactions energy: -132.831 where: short stacking energy: -60.420 Base-Backbone interact. energy: -0.047 local terms energy: -82.170953 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -3.142 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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -451.009058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.009058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.043365 (E_RNA) where: Base-Base interactions energy: -302.470 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.287 local terms energy: -148.287034 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -43.289 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -440.213243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.213243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.330646 (E_RNA) where: Base-Base interactions energy: -294.246 where: short stacking energy: -134.836 Base-Backbone interact. energy: -0.063 local terms energy: -146.021520 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.979 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -409.882224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.882224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.894152 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -122.380 Base-Backbone interact. energy: -0.212 local terms energy: -130.248174 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -38.499 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: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -422.096305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.096305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.181462 (E_RNA) where: Base-Base interactions energy: -282.030 where: short stacking energy: -127.674 Base-Backbone interact. energy: -0.021 local terms energy: -140.130212 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -307.035263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.035263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.141514 (E_RNA) where: Base-Base interactions energy: -194.130 where: short stacking energy: -102.244 Base-Backbone interact. energy: -0.322 local terms energy: -112.690172 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -369.603664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.603664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.739849 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -109.411 Base-Backbone interact. energy: 0.394 local terms energy: -136.469160 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -293.865462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.865462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.253537 (E_RNA) where: Base-Base interactions energy: -183.796 where: short stacking energy: -87.994 Base-Backbone interact. energy: -0.383 local terms energy: -110.074568 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -270.610763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.610763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.733795 (E_RNA) where: Base-Base interactions energy: -175.765 where: short stacking energy: -86.841 Base-Backbone interact. energy: 2.743 local terms energy: -97.712339 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -218.408379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.408379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.532880 (E_RNA) where: Base-Base interactions energy: -125.232 where: short stacking energy: -53.298 Base-Backbone interact. energy: 0.018 local terms energy: -95.319474 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -262.638858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.638858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.858682 (E_RNA) where: Base-Base interactions energy: -170.261 where: short stacking energy: -83.645 Base-Backbone interact. energy: 0.806 local terms energy: -93.403550 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -18.762 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: 427 Temperature: 0.900000 Total energy: -443.529091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.529091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.671486 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.771 local terms energy: -142.762253 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -425.239888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.239888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.369762 (E_RNA) where: Base-Base interactions energy: -281.192 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.009 local terms energy: -144.168254 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -429.936593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.936593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.100824 (E_RNA) where: Base-Base interactions energy: -290.456 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.074 local terms energy: -139.571451 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -412.790984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.790984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.882365 (E_RNA) where: Base-Base interactions energy: -278.488 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.396 local terms energy: -133.998128 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -43.994 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -316.529342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.529342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.529342 (E_RNA) where: Base-Base interactions energy: -187.378 where: short stacking energy: -98.679 Base-Backbone interact. energy: -0.065 local terms energy: -129.085664 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -377.055267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.055267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.469013 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -109.754 Base-Backbone interact. energy: -0.347 local terms energy: -130.818616 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -281.663097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.663097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.029384 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.074 local terms energy: -110.957050 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -248.171594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.171594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.705204 (E_RNA) where: Base-Base interactions energy: -151.267 where: short stacking energy: -61.504 Base-Backbone interact. energy: 1.057 local terms energy: -98.495239 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -15.269 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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -271.080123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.080123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.277482 (E_RNA) where: Base-Base interactions energy: -158.263 where: short stacking energy: -73.478 Base-Backbone interact. energy: -0.318 local terms energy: -112.696250 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -16.158 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: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -265.628459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.628459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.745963 (E_RNA) where: Base-Base interactions energy: -172.182 where: short stacking energy: -86.630 Base-Backbone interact. energy: 0.679 local terms energy: -94.242976 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -21.264 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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -452.738511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.738511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.828777 (E_RNA) where: Base-Base interactions energy: -309.193 where: short stacking energy: -132.794 Base-Backbone interact. energy: -1.196 local terms energy: -142.438813 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -440.494830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.494830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.650253 (E_RNA) where: Base-Base interactions energy: -283.134 where: short stacking energy: -125.226 Base-Backbone interact. energy: -0.064 local terms energy: -157.452329 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -41.881 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: 428 Temperature: 1.000000 Total energy: -421.002634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.002634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.156339 (E_RNA) where: Base-Base interactions energy: -285.206 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.031 local terms energy: -135.919221 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -417.984591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.984591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.118075 (E_RNA) where: Base-Base interactions energy: -285.672 where: short stacking energy: -123.080 Base-Backbone interact. energy: 0.149 local terms energy: -132.595017 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -368.526615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.526615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.725655 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -102.325 Base-Backbone interact. energy: 1.477 local terms energy: -125.081677 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -309.338593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.338593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.507348 (E_RNA) where: Base-Base interactions energy: -189.294 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.995 local terms energy: -119.218502 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -24.598 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -278.798429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.798429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.402519 (E_RNA) where: Base-Base interactions energy: -166.472 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.436 local terms energy: -112.494893 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -229.559063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.559063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.478137 (E_RNA) where: Base-Base interactions energy: -139.021 where: short stacking energy: -60.893 Base-Backbone interact. energy: 0.708 local terms energy: -92.165527 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -263.338120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.338120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.605288 (E_RNA) where: Base-Base interactions energy: -160.452 where: short stacking energy: -77.123 Base-Backbone interact. energy: 1.044 local terms energy: -104.197173 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -254.622366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.622366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.829282 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -63.793 Base-Backbone interact. energy: -0.467 local terms energy: -108.602791 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -451.108625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.108625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.464699 (E_RNA) where: Base-Base interactions energy: -302.352 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.018 local terms energy: -149.094046 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -445.208056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.208056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.397231 (E_RNA) where: Base-Base interactions energy: -303.038 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.729 local terms energy: -141.630139 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -444.788614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.788614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.799020 (E_RNA) where: Base-Base interactions energy: -292.158 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.057 local terms energy: -152.584142 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -42.782 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -412.855492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.855492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.904787 (E_RNA) where: Base-Base interactions energy: -273.469 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.166 local terms energy: -139.269460 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -387.287778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381424 (E_RNA) where: Base-Base interactions energy: -259.794 where: short stacking energy: -105.281 Base-Backbone interact. energy: -0.322 local terms energy: -127.266356 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -323.407569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.407569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.919723 (E_RNA) where: Base-Base interactions energy: -206.087 where: short stacking energy: -92.099 Base-Backbone interact. energy: -0.434 local terms energy: -117.399134 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -27.498 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: 429 Temperature: 1.200000 Total energy: -281.716864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.716864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.891340 (E_RNA) where: Base-Base interactions energy: -179.865 where: short stacking energy: -90.661 Base-Backbone interact. energy: 0.532 local terms energy: -102.558026 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -20.786 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -264.304434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.304434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.313483 (E_RNA) where: Base-Base interactions energy: -169.931 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.541 local terms energy: -93.842110 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -221.179843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.179843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.710396 (E_RNA) where: Base-Base interactions energy: -143.735 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.947 local terms energy: -77.028217 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -255.705424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.705424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.812080 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -67.669 Base-Backbone interact. energy: 0.124 local terms energy: -104.434891 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -18.747 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -442.550513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.550513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.561121 (E_RNA) where: Base-Base interactions energy: -299.301 where: short stacking energy: -132.906 Base-Backbone interact. energy: -0.818 local terms energy: -142.441992 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -40.202 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: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -443.576566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.576566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.645125 (E_RNA) where: Base-Base interactions energy: -303.035 where: short stacking energy: -128.840 Base-Backbone interact. energy: -0.205 local terms energy: -140.405432 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.741 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: 430 Temperature: 1.000000 Total energy: -427.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.124872 (E_RNA) where: Base-Base interactions energy: -285.207 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.018 local terms energy: -142.900317 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -425.896938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.896938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.281456 (E_RNA) where: Base-Base interactions energy: -284.981 where: short stacking energy: -134.276 Base-Backbone interact. energy: -0.621 local terms energy: -140.678889 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -43.915 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -372.290347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.290347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.497361 (E_RNA) where: Base-Base interactions energy: -241.938 where: short stacking energy: -112.048 Base-Backbone interact. energy: -1.063 local terms energy: -129.496392 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -30.598 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -326.519148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.519148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.846313 (E_RNA) where: Base-Base interactions energy: -208.099 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.316 local terms energy: -118.431737 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -281.470431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.470431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.843765 (E_RNA) where: Base-Base interactions energy: -175.120 where: short stacking energy: -82.201 Base-Backbone interact. energy: -0.203 local terms energy: -106.520168 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -286.881090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.881090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.966370 (E_RNA) where: Base-Base interactions energy: -178.153 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.222 local terms energy: -108.590973 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -17.918 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -281.882734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.882734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.124759 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -82.747 Base-Backbone interact. energy: -1.054 local terms energy: -106.631352 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -228.364894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.364894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.443370 (E_RNA) where: Base-Base interactions energy: -137.210 where: short stacking energy: -58.547 Base-Backbone interact. energy: -0.427 local terms energy: -90.806068 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -13.792 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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -447.614802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.614802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.672699 (E_RNA) where: Base-Base interactions energy: -304.730 where: short stacking energy: -138.739 Base-Backbone interact. energy: -0.005 local terms energy: -142.937195 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -43.866 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -439.763448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.763448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.815345 (E_RNA) where: Base-Base interactions energy: -298.231 where: short stacking energy: -134.692 Base-Backbone interact. energy: 1.734 local terms energy: -143.318531 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -421.068015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.068015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.321412 (E_RNA) where: Base-Base interactions energy: -274.650 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.072 local terms energy: -146.599871 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -423.865919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.865919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.909020 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.003 local terms energy: -133.337762 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -376.457645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.457645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.559627 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.056 local terms energy: -123.524796 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -36.952 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: 431 Temperature: 1.150000 Total energy: -343.182331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.182331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190154 (E_RNA) where: Base-Base interactions energy: -217.408 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.371 local terms energy: -125.410653 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -281.901335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.901335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.397247 (E_RNA) where: Base-Base interactions energy: -175.956 where: short stacking energy: -84.131 Base-Backbone interact. energy: 1.204 local terms energy: -107.645553 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -275.953920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.953920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.009203 (E_RNA) where: Base-Base interactions energy: -167.856 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.520 local terms energy: -107.633339 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -279.876162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.876162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.043985 (E_RNA) where: Base-Base interactions energy: -173.217 where: short stacking energy: -85.496 Base-Backbone interact. energy: 0.290 local terms energy: -107.117155 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -243.776425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.776425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.077208 (E_RNA) where: Base-Base interactions energy: -153.641 where: short stacking energy: -66.834 Base-Backbone interact. energy: -0.695 local terms energy: -89.740980 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -434.724764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.724764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.763536 (E_RNA) where: Base-Base interactions energy: -292.048 where: short stacking energy: -131.600 Base-Backbone interact. energy: 1.064 local terms energy: -143.779473 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -434.039656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.039656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.382703 (E_RNA) where: Base-Base interactions energy: -299.054 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.057 local terms energy: -135.272521 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -419.724483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.724483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.749422 (E_RNA) where: Base-Base interactions energy: -278.889 where: short stacking energy: -123.770 Base-Backbone interact. energy: -0.256 local terms energy: -140.604360 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -37.804 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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -410.728062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.728062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.959390 (E_RNA) where: Base-Base interactions energy: -264.401 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.491 local terms energy: -146.067494 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -42.244 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -407.179550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.179550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.255871 (E_RNA) where: Base-Base interactions energy: -274.267 where: short stacking energy: -117.941 Base-Backbone interact. energy: 0.162 local terms energy: -133.150887 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -330.924192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.924192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.628683 (E_RNA) where: Base-Base interactions energy: -214.402 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.190 local terms energy: -117.036484 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -278.939245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.939245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.410062 (E_RNA) where: Base-Base interactions energy: -168.433 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.316 local terms energy: -110.661387 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -16.503 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -284.971697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.971697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.978958 (E_RNA) where: Base-Base interactions energy: -177.988 where: short stacking energy: -83.154 Base-Backbone interact. energy: -0.194 local terms energy: -106.797039 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -256.258099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.258099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.445192 (E_RNA) where: Base-Base interactions energy: -152.350 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.140 local terms energy: -103.955125 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -15.413 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: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -263.733754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.733754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.826267 (E_RNA) where: Base-Base interactions energy: -151.671 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.235 local terms energy: -111.920696 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -436.806960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.806960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.883464 (E_RNA) where: Base-Base interactions energy: -295.435 where: short stacking energy: -139.980 Base-Backbone interact. energy: 0.077 local terms energy: -141.525708 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -434.300083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.300083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.354102 (E_RNA) where: Base-Base interactions energy: -295.462 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.172 local terms energy: -138.720047 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -35.778 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: 433 Temperature: 1.000000 Total energy: -433.010932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.010932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.107305 (E_RNA) where: Base-Base interactions energy: -298.022 where: short stacking energy: -138.743 Base-Backbone interact. energy: -0.191 local terms energy: -134.893732 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -42.681 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -424.855119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.855119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.880138 (E_RNA) where: Base-Base interactions energy: -286.001 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.096 local terms energy: -138.783367 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -387.681233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.681233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.758185 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.139 local terms energy: -119.776880 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -284.138142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.138142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.161543 (E_RNA) where: Base-Base interactions energy: -170.179 where: short stacking energy: -72.415 Base-Backbone interact. energy: -0.925 local terms energy: -113.057485 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -23.850 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -322.783335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.783335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.837217 (E_RNA) where: Base-Base interactions energy: -217.138 where: short stacking energy: -107.740 Base-Backbone interact. energy: 2.160 local terms energy: -107.859122 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -283.788676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.788676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.952806 (E_RNA) where: Base-Base interactions energy: -173.182 where: short stacking energy: -86.032 Base-Backbone interact. energy: -1.603 local terms energy: -109.168071 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -26.876 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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -264.742148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.742148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.141849 (E_RNA) where: Base-Base interactions energy: -161.705 where: short stacking energy: -71.878 Base-Backbone interact. energy: -0.303 local terms energy: -103.133928 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -271.903463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.903463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.055587 (E_RNA) where: Base-Base interactions energy: -172.403 where: short stacking energy: -88.152 Base-Backbone interact. energy: 1.239 local terms energy: -100.891613 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -439.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.647434 (E_RNA) where: Base-Base interactions energy: -289.923 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.040 local terms energy: -149.683936 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -40.585 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: 434 Temperature: 0.950000 Total energy: -439.647544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.647544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.879726 (E_RNA) where: Base-Base interactions energy: -293.200 where: short stacking energy: -128.738 Base-Backbone interact. energy: -0.146 local terms energy: -146.533749 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -37.400 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -408.041076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.041076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.120657 (E_RNA) where: Base-Base interactions energy: -272.525 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.106 local terms energy: -135.490131 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -38.358 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: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -424.415361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.415361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.430285 (E_RNA) where: Base-Base interactions energy: -277.408 where: short stacking energy: -126.674 Base-Backbone interact. energy: -0.332 local terms energy: -146.690793 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -350.686961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.686961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.807793 (E_RNA) where: Base-Base interactions energy: -223.376 where: short stacking energy: -93.959 Base-Backbone interact. energy: -0.697 local terms energy: -126.734138 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -288.318575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.318575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.358870 (E_RNA) where: Base-Base interactions energy: -175.521 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.108 local terms energy: -112.729905 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -22.014 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -274.666381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.666381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.889356 (E_RNA) where: Base-Base interactions energy: -173.103 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.359 local terms energy: -102.426789 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -284.964530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.964530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.264321 (E_RNA) where: Base-Base interactions energy: -176.109 where: short stacking energy: -88.448 Base-Backbone interact. energy: 2.220 local terms energy: -111.375733 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -266.862360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.862360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.908576 (E_RNA) where: Base-Base interactions energy: -146.375 where: short stacking energy: -71.200 Base-Backbone interact. energy: -1.057 local terms energy: -119.476382 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -266.785211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.785211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.908798 (E_RNA) where: Base-Base interactions energy: -153.401 where: short stacking energy: -72.041 Base-Backbone interact. energy: -0.674 local terms energy: -112.833120 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -444.089691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.089691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.253538 (E_RNA) where: Base-Base interactions energy: -293.413 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.016 local terms energy: -150.824458 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -431.389735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.389735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.484070 (E_RNA) where: Base-Base interactions energy: -287.284 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.086 local terms energy: -144.114165 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -41.121 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -423.578359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.578359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.627385 (E_RNA) where: Base-Base interactions energy: -283.503 where: short stacking energy: -130.367 Base-Backbone interact. energy: -0.840 local terms energy: -139.283755 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -39.849 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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -416.893610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.893610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.024955 (E_RNA) where: Base-Base interactions energy: -286.957 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.056 local terms energy: -130.011784 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -383.014522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.014522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389011 (E_RNA) where: Base-Base interactions energy: -241.039 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.403 local terms energy: -141.946770 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -307.467802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.467802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.574717 (E_RNA) where: Base-Base interactions energy: -184.361 where: short stacking energy: -89.483 Base-Backbone interact. energy: 0.488 local terms energy: -123.701345 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -23.789 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: 435 Temperature: 1.200000 Total energy: -264.971813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.971813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.470188 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -67.770 Base-Backbone interact. energy: -0.603 local terms energy: -111.656829 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -281.154171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.154171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.232681 (E_RNA) where: Base-Base interactions energy: -173.867 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.134 local terms energy: -107.231821 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -18.029 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: 435 Temperature: 1.300000 Total energy: -274.843700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.843700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.893503 (E_RNA) where: Base-Base interactions energy: -166.310 where: short stacking energy: -78.019 Base-Backbone interact. energy: -0.223 local terms energy: -108.361049 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -287.324652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.324652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498561 (E_RNA) where: Base-Base interactions energy: -176.853 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.118 local terms energy: -110.527306 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -443.680970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.680970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.814125 (E_RNA) where: Base-Base interactions energy: -302.723 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.560 local terms energy: -140.530828 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -43.190 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -434.634855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.634855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.186816 (E_RNA) where: Base-Base interactions energy: -290.334 where: short stacking energy: -138.233 Base-Backbone interact. energy: 0.398 local terms energy: -145.250814 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -413.024458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.024458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.205069 (E_RNA) where: Base-Base interactions energy: -284.329 where: short stacking energy: -112.719 Base-Backbone interact. energy: 0.207 local terms energy: -129.083157 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -413.258530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.258530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.354680 (E_RNA) where: Base-Base interactions energy: -277.324 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.184 local terms energy: -135.847176 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -40.409 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: 436 Temperature: 1.100000 Total energy: -370.596128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.596128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.890019 (E_RNA) where: Base-Base interactions energy: -259.319 where: short stacking energy: -101.603 Base-Backbone interact. energy: -0.579 local terms energy: -110.991924 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -31.028 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -302.110055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.110055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.262945 (E_RNA) where: Base-Base interactions energy: -184.467 where: short stacking energy: -88.575 Base-Backbone interact. energy: 0.413 local terms energy: -118.209345 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -17.219 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: 436 Temperature: 1.200000 Total energy: -282.476353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.476353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.853116 (E_RNA) where: Base-Base interactions energy: -172.882 where: short stacking energy: -85.899 Base-Backbone interact. energy: -0.244 local terms energy: -109.726292 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -270.118591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.118591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.309945 (E_RNA) where: Base-Base interactions energy: -159.409 where: short stacking energy: -82.401 Base-Backbone interact. energy: -0.108 local terms energy: -111.792363 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 1.191 (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: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -270.172618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.172618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.587727 (E_RNA) where: Base-Base interactions energy: -163.104 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.098 local terms energy: -107.386337 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -248.310203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.310203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.636130 (E_RNA) where: Base-Base interactions energy: -152.198 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.292 local terms energy: -96.146610 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -439.369581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.369581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.781274 (E_RNA) where: Base-Base interactions energy: -298.437 where: short stacking energy: -135.745 Base-Backbone interact. energy: -1.114 local terms energy: -140.230154 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -42.942 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -431.764169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.764169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.909670 (E_RNA) where: Base-Base interactions energy: -297.234 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.070 local terms energy: -134.605779 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -421.340350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.340350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.341653 (E_RNA) where: Base-Base interactions energy: -285.494 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.123 local terms energy: -135.724900 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -400.209431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.209431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.333872 (E_RNA) where: Base-Base interactions energy: -274.424 where: short stacking energy: -122.821 Base-Backbone interact. energy: -0.132 local terms energy: -125.777716 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -37.866 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -376.634725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.981102 (E_RNA) where: Base-Base interactions energy: -259.919 where: short stacking energy: -105.769 Base-Backbone interact. energy: 1.073 local terms energy: -118.134861 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -15.126 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -286.591335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.591335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.607674 (E_RNA) where: Base-Base interactions energy: -187.006 where: short stacking energy: -92.023 Base-Backbone interact. energy: 1.032 local terms energy: -100.633424 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -19.070 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -276.550652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.550652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.853125 (E_RNA) where: Base-Base interactions energy: -168.573 where: short stacking energy: -78.029 Base-Backbone interact. energy: -0.244 local terms energy: -108.036489 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -282.168022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.168022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.674226 (E_RNA) where: Base-Base interactions energy: -173.155 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.779 local terms energy: -108.740547 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -23.143 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -286.138373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.138373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.325219 (E_RNA) where: Base-Base interactions energy: -173.485 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.232 local terms energy: -112.607657 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -27.749 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -255.434740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.434740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.518878 (E_RNA) where: Base-Base interactions energy: -151.988 where: short stacking energy: -69.591 Base-Backbone interact. energy: -0.295 local terms energy: -103.235141 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -446.982900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.982900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.087745 (E_RNA) where: Base-Base interactions energy: -294.471 where: short stacking energy: -136.408 Base-Backbone interact. energy: -0.099 local terms energy: -152.518638 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -45.696 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -440.225732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.225732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.263148 (E_RNA) where: Base-Base interactions energy: -288.221 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.013 local terms energy: -152.029457 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -42.158 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -423.075923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.075923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.273913 (E_RNA) where: Base-Base interactions energy: -278.249 where: short stacking energy: -131.876 Base-Backbone interact. energy: -0.028 local terms energy: -144.997217 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -398.948471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.948471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.528710 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -117.511 Base-Backbone interact. energy: 0.301 local terms energy: -137.458849 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -375.264193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.264193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.352553 (E_RNA) where: Base-Base interactions energy: -249.670 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.045 local terms energy: -125.637434 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -294.241907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.241907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.319263 (E_RNA) where: Base-Base interactions energy: -179.863 where: short stacking energy: -96.130 Base-Backbone interact. energy: 0.092 local terms energy: -114.548296 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -32.906 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -297.075355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.075355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.143657 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.122 local terms energy: -106.115002 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -291.773236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.773236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.921890 (E_RNA) where: Base-Base interactions energy: -182.373 where: short stacking energy: -71.056 Base-Backbone interact. energy: -0.013 local terms energy: -109.535639 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -289.668898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.668898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.726943 (E_RNA) where: Base-Base interactions energy: -192.874 where: short stacking energy: -83.843 Base-Backbone interact. energy: 0.441 local terms energy: -97.294080 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -17.259 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: 438 Temperature: 1.350000 Total energy: -242.620545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.620545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.875698 (E_RNA) where: Base-Base interactions energy: -159.232 where: short stacking energy: -68.684 Base-Backbone interact. energy: 0.103 local terms energy: -83.747009 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -15.341 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: 439 Temperature: 0.900000 Total energy: -442.762797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.762797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.859183 (E_RNA) where: Base-Base interactions energy: -295.478 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.164 local terms energy: -147.217502 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -432.581015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.581015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.876289 (E_RNA) where: Base-Base interactions energy: -290.125 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.080 local terms energy: -142.670773 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -432.303107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.303107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.438180 (E_RNA) where: Base-Base interactions energy: -292.508 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.008 local terms energy: -139.922653 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -42.953 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: 439 Temperature: 1.050000 Total energy: -421.463895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.463895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.659966 (E_RNA) where: Base-Base interactions energy: -288.637 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.056 local terms energy: -132.967018 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -39.449 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: 439 Temperature: 1.100000 Total energy: -382.969558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.969558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.054062 (E_RNA) where: Base-Base interactions energy: -254.385 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.056 local terms energy: -128.613368 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -31.499 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: 439 Temperature: 1.150000 Total energy: -290.769277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.769277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.769277 (E_RNA) where: Base-Base interactions energy: -181.558 where: short stacking energy: -84.313 Base-Backbone interact. energy: -0.189 local terms energy: -109.022165 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -278.244828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.244828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.331405 (E_RNA) where: Base-Base interactions energy: -176.998 where: short stacking energy: -89.075 Base-Backbone interact. energy: 0.892 local terms energy: -102.225317 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -265.251268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.251268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.450694 (E_RNA) where: Base-Base interactions energy: -163.799 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.131 local terms energy: -101.520168 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -18.894 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -263.693840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.693840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.042364 (E_RNA) where: Base-Base interactions energy: -161.924 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.209 local terms energy: -101.909576 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -251.142030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.142030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.725375 (E_RNA) where: Base-Base interactions energy: -163.240 where: short stacking energy: -73.895 Base-Backbone interact. energy: 0.221 local terms energy: -88.706382 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -432.436291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.436291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.494715 (E_RNA) where: Base-Base interactions energy: -284.292 where: short stacking energy: -124.123 Base-Backbone interact. energy: -1.376 local terms energy: -146.827100 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -442.208717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.208717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.564777 (E_RNA) where: Base-Base interactions energy: -298.238 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.989 local terms energy: -143.337985 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -37.544 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -424.984264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.984264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.341553 (E_RNA) where: Base-Base interactions energy: -279.247 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.005 local terms energy: -146.089097 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -36.403 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: 440 Temperature: 1.050000 Total energy: -426.128570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.128570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.280824 (E_RNA) where: Base-Base interactions energy: -291.216 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.548 local terms energy: -134.517387 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -366.095393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.095393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.169072 (E_RNA) where: Base-Base interactions energy: -244.076 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.479 local terms energy: -121.614724 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -314.523465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.523465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.589436 (E_RNA) where: Base-Base interactions energy: -183.188 where: short stacking energy: -88.851 Base-Backbone interact. energy: 0.118 local terms energy: -131.519463 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -30.386 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: 440 Temperature: 1.200000 Total energy: -279.227671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.227671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.287133 (E_RNA) where: Base-Base interactions energy: -168.717 where: short stacking energy: -82.038 Base-Backbone interact. energy: 0.686 local terms energy: -111.255908 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -282.986200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.986200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.223361 (E_RNA) where: Base-Base interactions energy: -172.663 where: short stacking energy: -87.432 Base-Backbone interact. energy: 1.215 local terms energy: -111.775497 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -271.124914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.124914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.329886 (E_RNA) where: Base-Base interactions energy: -170.020 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.673 local terms energy: -100.636841 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -250.804730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.995377 (E_RNA) where: Base-Base interactions energy: -155.799 where: short stacking energy: -63.495 Base-Backbone interact. energy: 0.043 local terms energy: -95.239203 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -442.035173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.035173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.222825 (E_RNA) where: Base-Base interactions energy: -299.146 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.952 local terms energy: -142.124941 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -41.347 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -442.475557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.475557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.739294 (E_RNA) where: Base-Base interactions energy: -300.031 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.415 local terms energy: -142.293925 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -428.751967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.751967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.977230 (E_RNA) where: Base-Base interactions energy: -287.214 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.675 local terms energy: -141.087882 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -42.076 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -405.745655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.745655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.938049 (E_RNA) where: Base-Base interactions energy: -269.512 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.427 local terms energy: -135.999503 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.594 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: 441 Temperature: 1.100000 Total energy: -376.466597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.466597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.652546 (E_RNA) where: Base-Base interactions energy: -250.940 where: short stacking energy: -106.350 Base-Backbone interact. energy: -0.351 local terms energy: -125.361221 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -32.814 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: 441 Temperature: 1.150000 Total energy: -285.027521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.027521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.109357 (E_RNA) where: Base-Base interactions energy: -174.313 where: short stacking energy: -86.313 Base-Backbone interact. energy: -0.058 local terms energy: -110.738174 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -24.194 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: 441 Temperature: 1.200000 Total energy: -280.513750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.513750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.662617 (E_RNA) where: Base-Base interactions energy: -168.096 where: short stacking energy: -70.641 Base-Backbone interact. energy: -0.254 local terms energy: -112.312137 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -16.499 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -269.701687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.701687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.859234 (E_RNA) where: Base-Base interactions energy: -170.968 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.634 local terms energy: -98.256482 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -22.389 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -269.368891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.368891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.436356 (E_RNA) where: Base-Base interactions energy: -167.488 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.843 local terms energy: -101.106127 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -252.397224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.397224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.465035 (E_RNA) where: Base-Base interactions energy: -158.889 where: short stacking energy: -70.950 Base-Backbone interact. energy: 2.570 local terms energy: -96.145615 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -445.639531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.639531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.639531 (E_RNA) where: Base-Base interactions energy: -297.315 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.156 local terms energy: -148.168420 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -435.944222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.944222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.258959 (E_RNA) where: Base-Base interactions energy: -283.756 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.902 local terms energy: -151.600702 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -41.363 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -415.539853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.539853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.573379 (E_RNA) where: Base-Base interactions energy: -288.577 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.334 local terms energy: -126.661575 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -395.754157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.831444 (E_RNA) where: Base-Base interactions energy: -258.240 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.394 local terms energy: -137.197538 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -376.814877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.814877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.918890 (E_RNA) where: Base-Base interactions energy: -241.117 where: short stacking energy: -118.193 Base-Backbone interact. energy: 0.665 local terms energy: -136.466719 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -33.633 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -294.792214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.792214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.210875 (E_RNA) where: Base-Base interactions energy: -180.551 where: short stacking energy: -87.883 Base-Backbone interact. energy: -0.207 local terms energy: -114.453230 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -275.714845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.714845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.286917 (E_RNA) where: Base-Base interactions energy: -163.216 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.305 local terms energy: -112.765792 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -26.754 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -264.606965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.606965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.923701 (E_RNA) where: Base-Base interactions energy: -161.184 where: short stacking energy: -69.776 Base-Backbone interact. energy: -0.130 local terms energy: -103.609797 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -10.912 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -259.131120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.131120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.202303 (E_RNA) where: Base-Base interactions energy: -157.983 where: short stacking energy: -61.405 Base-Backbone interact. energy: -1.046 local terms energy: -100.172945 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -254.236089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.236089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.629125 (E_RNA) where: Base-Base interactions energy: -157.179 where: short stacking energy: -75.155 Base-Backbone interact. energy: 0.282 local terms energy: -97.732354 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -451.853672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.853672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.037892 (E_RNA) where: Base-Base interactions energy: -302.757 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.011 local terms energy: -149.270281 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -441.078502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.078502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.286952 (E_RNA) where: Base-Base interactions energy: -292.245 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.008 local terms energy: -149.033421 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -44.801 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: 443 Temperature: 1.000000 Total energy: -427.622698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.622698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.897138 (E_RNA) where: Base-Base interactions energy: -282.729 where: short stacking energy: -137.825 Base-Backbone interact. energy: -0.353 local terms energy: -144.814613 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -395.359177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.359177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.523635 (E_RNA) where: Base-Base interactions energy: -272.733 where: short stacking energy: -102.158 Base-Backbone interact. energy: -1.453 local terms energy: -121.336726 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -29.113 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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -397.618808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.618808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.786057 (E_RNA) where: Base-Base interactions energy: -273.135 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.100 local terms energy: -124.550843 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -284.053355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.053355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.241502 (E_RNA) where: Base-Base interactions energy: -170.956 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.412 local terms energy: -112.873387 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -274.872756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.872756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.022944 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.289 local terms energy: -108.777733 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -272.983132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.983132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.010861 (E_RNA) where: Base-Base interactions energy: -168.814 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.251 local terms energy: -103.946509 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.597 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: 443 Temperature: 1.300000 Total energy: -268.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.884951 (E_RNA) where: Base-Base interactions energy: -161.852 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.174 local terms energy: -106.858179 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -248.666449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.666449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.884266 (E_RNA) where: Base-Base interactions energy: -160.161 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.929 local terms energy: -87.793758 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -454.165089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.165089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.295391 (E_RNA) where: Base-Base interactions energy: -298.869 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.035 local terms energy: -155.391531 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -43.051 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: 444 Temperature: 0.950000 Total energy: -436.787653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.787653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.255271 (E_RNA) where: Base-Base interactions energy: -301.276 where: short stacking energy: -128.115 Base-Backbone interact. energy: -0.075 local terms energy: -135.904088 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -421.320327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.320327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.949985 (E_RNA) where: Base-Base interactions energy: -279.715 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.005 local terms energy: -142.230244 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -402.585301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.585301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.617411 (E_RNA) where: Base-Base interactions energy: -265.076 where: short stacking energy: -113.734 Base-Backbone interact. energy: -1.012 local terms energy: -136.529236 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -34.895 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -402.425939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.425939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.561079 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.070 local terms energy: -149.468672 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -278.527245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.527245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.897735 (E_RNA) where: Base-Base interactions energy: -161.792 where: short stacking energy: -81.400 Base-Backbone interact. energy: -1.249 local terms energy: -115.856803 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -279.079192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.079192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.121872 (E_RNA) where: Base-Base interactions energy: -164.803 where: short stacking energy: -79.321 Base-Backbone interact. energy: -0.784 local terms energy: -113.535013 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -22.394 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -289.866250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.866250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.073682 (E_RNA) where: Base-Base interactions energy: -185.470 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.055 local terms energy: -104.549156 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -23.130 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: 444 Temperature: 1.300000 Total energy: -265.216050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.216050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.896518 (E_RNA) where: Base-Base interactions energy: -160.448 where: short stacking energy: -74.841 Base-Backbone interact. energy: -0.137 local terms energy: -105.312272 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -249.651653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.651653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.911808 (E_RNA) where: Base-Base interactions energy: -147.393 where: short stacking energy: -73.295 Base-Backbone interact. energy: -0.215 local terms energy: -102.304106 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -14.498 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -450.571210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.623606 (E_RNA) where: Base-Base interactions energy: -304.107 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.075 local terms energy: -146.441950 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -445.972470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.972470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.082414 (E_RNA) where: Base-Base interactions energy: -304.619 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.013 local terms energy: -141.450034 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -39.937 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: 445 Temperature: 1.000000 Total energy: -399.708858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.708858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.013350 (E_RNA) where: Base-Base interactions energy: -258.767 where: short stacking energy: -105.862 Base-Backbone interact. energy: 0.541 local terms energy: -141.787374 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -421.716513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.716513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.843494 (E_RNA) where: Base-Base interactions energy: -281.226 where: short stacking energy: -135.331 Base-Backbone interact. energy: 2.355 local terms energy: -142.972644 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -365.874170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.874170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.978467 (E_RNA) where: Base-Base interactions energy: -243.481 where: short stacking energy: -96.307 Base-Backbone interact. energy: -0.502 local terms energy: -121.995307 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -30.353 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: 445 Temperature: 1.150000 Total energy: -302.078137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.078137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.574996 (E_RNA) where: Base-Base interactions energy: -180.691 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.406 local terms energy: -121.477953 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -295.060847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.060847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.159832 (E_RNA) where: Base-Base interactions energy: -189.046 where: short stacking energy: -90.214 Base-Backbone interact. energy: -0.203 local terms energy: -105.910634 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -283.494126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.494126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.533445 (E_RNA) where: Base-Base interactions energy: -180.824 where: short stacking energy: -79.696 Base-Backbone interact. energy: 3.858 local terms energy: -106.567338 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -276.321705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.321705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.394087 (E_RNA) where: Base-Base interactions energy: -186.135 where: short stacking energy: -78.783 Base-Backbone interact. energy: -1.075 local terms energy: -89.184019 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -236.796525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.796525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.553108 (E_RNA) where: Base-Base interactions energy: -144.359 where: short stacking energy: -76.323 Base-Backbone interact. energy: -0.448 local terms energy: -92.746527 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -17.396 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -451.810020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.810020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.842582 (E_RNA) where: Base-Base interactions energy: -310.935 where: short stacking energy: -135.764 Base-Backbone interact. energy: -0.115 local terms energy: -140.792622 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -41.281 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: 446 Temperature: 0.950000 Total energy: -436.200521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.200521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.307224 (E_RNA) where: Base-Base interactions energy: -288.161 where: short stacking energy: -135.328 Base-Backbone interact. energy: -0.164 local terms energy: -147.982439 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -40.948 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: 446 Temperature: 1.000000 Total energy: -428.766477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.766477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.989804 (E_RNA) where: Base-Base interactions energy: -293.051 where: short stacking energy: -130.651 Base-Backbone interact. energy: -0.503 local terms energy: -135.436017 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -41.231 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -391.002546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.247435 (E_RNA) where: Base-Base interactions energy: -260.130 where: short stacking energy: -116.084 Base-Backbone interact. energy: 2.014 local terms energy: -133.130862 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -371.749511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.749511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.817788 (E_RNA) where: Base-Base interactions energy: -244.886 where: short stacking energy: -100.860 Base-Backbone interact. energy: 0.594 local terms energy: -127.525586 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -303.101265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.101265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.349319 (E_RNA) where: Base-Base interactions energy: -185.034 where: short stacking energy: -97.757 Base-Backbone interact. energy: -0.070 local terms energy: -118.246118 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -291.446815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.446815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.777529 (E_RNA) where: Base-Base interactions energy: -176.334 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.535 local terms energy: -114.908764 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -23.949 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: 446 Temperature: 1.250000 Total energy: -282.950591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.950591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.203859 (E_RNA) where: Base-Base interactions energy: -167.223 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.083 local terms energy: -115.897929 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -21.476 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: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -257.104462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.104462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.197082 (E_RNA) where: Base-Base interactions energy: -161.827 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.566 local terms energy: -94.803760 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -230.791311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.791311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.180677 (E_RNA) where: Base-Base interactions energy: -136.683 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.384 local terms energy: -94.113810 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -446.339230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.339230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.420597 (E_RNA) where: Base-Base interactions energy: -298.067 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.040 local terms energy: -148.313498 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -42.505 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: 447 Temperature: 0.950000 Total energy: -427.185467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.185467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.250830 (E_RNA) where: Base-Base interactions energy: -281.652 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.229 local terms energy: -145.369474 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -35.471 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -428.680419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.680419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.924463 (E_RNA) where: Base-Base interactions energy: -289.362 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.085 local terms energy: -139.476781 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -384.485697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.485697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.557160 (E_RNA) where: Base-Base interactions energy: -257.837 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.138 local terms energy: -126.582655 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -375.284250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.284250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.454361 (E_RNA) where: Base-Base interactions energy: -244.491 where: short stacking energy: -108.125 Base-Backbone interact. energy: -0.101 local terms energy: -130.862713 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -30.279 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -288.651399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.651399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.735467 (E_RNA) where: Base-Base interactions energy: -172.236 where: short stacking energy: -88.256 Base-Backbone interact. energy: -0.224 local terms energy: -116.274993 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -25.880 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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -287.699677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.699677 (E_RNA) where: Base-Base interactions energy: -172.019 where: short stacking energy: -89.692 Base-Backbone interact. energy: -0.043 local terms energy: -115.638078 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -241.312313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.387196 (E_RNA) where: Base-Base interactions energy: -139.818 where: short stacking energy: -68.347 Base-Backbone interact. energy: -0.276 local terms energy: -102.292471 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -267.161392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.161392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.351111 (E_RNA) where: Base-Base interactions energy: -169.585 where: short stacking energy: -80.272 Base-Backbone interact. energy: -0.713 local terms energy: -97.053421 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -251.143888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.143888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.591358 (E_RNA) where: Base-Base interactions energy: -153.476 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.118 local terms energy: -97.997100 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -456.659057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.659057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.795834 (E_RNA) where: Base-Base interactions energy: -305.360 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.085 local terms energy: -151.350950 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -426.220492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.220492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.430907 (E_RNA) where: Base-Base interactions energy: -279.016 where: short stacking energy: -126.158 Base-Backbone interact. energy: -0.043 local terms energy: -147.371745 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -42.080 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -434.499679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.499679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.573466 (E_RNA) where: Base-Base interactions energy: -285.237 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.020 local terms energy: -149.315957 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -41.459 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -403.793236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.793236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.816731 (E_RNA) where: Base-Base interactions energy: -271.169 where: short stacking energy: -126.484 Base-Backbone interact. energy: 2.503 local terms energy: -135.151398 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -36.797 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -374.351338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.351338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.975029 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.829 local terms energy: -119.899423 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -32.937 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: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -285.654136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.846715 (E_RNA) where: Base-Base interactions energy: -176.258 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.066 local terms energy: -109.521954 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -280.872074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.872074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.072722 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -87.284 Base-Backbone interact. energy: -0.370 local terms energy: -100.071021 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -250.404778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.404778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.602891 (E_RNA) where: Base-Base interactions energy: -164.306 where: short stacking energy: -71.098 Base-Backbone interact. energy: -1.179 local terms energy: -85.117338 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -264.834120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.834120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.638722 (E_RNA) where: Base-Base interactions energy: -163.571 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.525 local terms energy: -101.543094 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -19.361 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -263.995015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.995015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.032844 (E_RNA) where: Base-Base interactions energy: -165.519 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.177 local terms energy: -98.336891 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -437.354449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.354449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.363397 (E_RNA) where: Base-Base interactions energy: -291.688 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.070 local terms energy: -145.605143 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -38.734 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -431.178213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.178213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.773720 (E_RNA) where: Base-Base interactions energy: -289.556 where: short stacking energy: -128.238 Base-Backbone interact. energy: -0.119 local terms energy: -142.098927 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -429.426550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.426550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.500630 (E_RNA) where: Base-Base interactions energy: -292.240 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.180 local terms energy: -137.080991 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -402.050948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.050948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.050948 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -112.390 Base-Backbone interact. energy: -0.475 local terms energy: -135.983265 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -38.945 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -397.956927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.956927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.123032 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.218 local terms energy: -132.511613 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.817 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -292.248394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.248394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.357863 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -89.799 Base-Backbone interact. energy: -0.512 local terms energy: -107.217916 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -285.937480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.937480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.215446 (E_RNA) where: Base-Base interactions energy: -170.759 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.220 local terms energy: -115.235953 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -25.786 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -263.371292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.371292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.276504 (E_RNA) where: Base-Base interactions energy: -155.710 where: short stacking energy: -75.330 Base-Backbone interact. energy: -0.154 local terms energy: -108.412536 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -16.717 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: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -238.011276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.011276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.277934 (E_RNA) where: Base-Base interactions energy: -137.989 where: short stacking energy: -57.346 Base-Backbone interact. energy: -0.298 local terms energy: -100.991188 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 1.267 (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: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -274.398138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.398138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.567295 (E_RNA) where: Base-Base interactions energy: -178.561 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.119 local terms energy: -95.887542 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -454.495457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.495457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.633726 (E_RNA) where: Base-Base interactions energy: -303.001 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.033 local terms energy: -151.599632 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -434.223124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.223124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.471700 (E_RNA) where: Base-Base interactions energy: -293.244 where: short stacking energy: -138.393 Base-Backbone interact. energy: -0.099 local terms energy: -141.128291 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -39.512 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: 450 Temperature: 1.000000 Total energy: -413.348252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.348252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.432273 (E_RNA) where: Base-Base interactions energy: -272.808 where: short stacking energy: -120.253 Base-Backbone interact. energy: 1.372 local terms energy: -141.995712 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -38.125 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -391.216724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.216724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.439901 (E_RNA) where: Base-Base interactions energy: -250.724 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.283 local terms energy: -140.432281 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -33.252 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -418.862680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.862680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.940004 (E_RNA) where: Base-Base interactions energy: -277.409 where: short stacking energy: -112.635 Base-Backbone interact. energy: 1.062 local terms energy: -142.592780 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -337.704786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.704786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.099440 (E_RNA) where: Base-Base interactions energy: -227.271 where: short stacking energy: -93.934 Base-Backbone interact. energy: 0.545 local terms energy: -111.374005 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -311.571099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.571099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.782298 (E_RNA) where: Base-Base interactions energy: -197.361 where: short stacking energy: -95.256 Base-Backbone interact. energy: -0.097 local terms energy: -114.324191 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -279.305985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.305985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.537127 (E_RNA) where: Base-Base interactions energy: -169.131 where: short stacking energy: -84.250 Base-Backbone interact. energy: -0.153 local terms energy: -110.253119 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -263.980158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.980158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.205844 (E_RNA) where: Base-Base interactions energy: -168.993 where: short stacking energy: -68.006 Base-Backbone interact. energy: -0.542 local terms energy: -94.670544 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -15.050 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: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -254.825533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.825533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.881377 (E_RNA) where: Base-Base interactions energy: -155.874 where: short stacking energy: -74.594 Base-Backbone interact. energy: 3.039 local terms energy: -102.046708 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -15.212 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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -435.619998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.619998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.095661 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -127.447 Base-Backbone interact. energy: 0.466 local terms energy: -146.404157 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -40.074 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -431.163531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.163531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.420261 (E_RNA) where: Base-Base interactions energy: -291.990 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.048 local terms energy: -139.382745 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -417.643861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.643861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.643861 (E_RNA) where: Base-Base interactions energy: -282.851 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.175 local terms energy: -134.618081 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -424.867695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.867695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.913054 (E_RNA) where: Base-Base interactions energy: -279.467 where: short stacking energy: -123.815 Base-Backbone interact. energy: -0.052 local terms energy: -145.394093 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -38.106 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -390.419352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.419352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.732194 (E_RNA) where: Base-Base interactions energy: -265.507 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.352 local terms energy: -124.873065 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -34.781 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: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -323.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.274557 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.222 local terms energy: -110.870244 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -25.673 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -283.147229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.147229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.215230 (E_RNA) where: Base-Base interactions energy: -174.923 where: short stacking energy: -81.615 Base-Backbone interact. energy: 1.299 local terms energy: -109.591922 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -269.943967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.943967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.431229 (E_RNA) where: Base-Base interactions energy: -164.761 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.297 local terms energy: -105.373750 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -17.400 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: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -267.383208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.383208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.718377 (E_RNA) where: Base-Base interactions energy: -157.330 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.000 local terms energy: -110.388439 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -21.360 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: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -245.505570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.505570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.730153 (E_RNA) where: Base-Base interactions energy: -152.295 where: short stacking energy: -65.342 Base-Backbone interact. energy: -0.234 local terms energy: -93.201553 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -17.504 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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -448.483265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.483265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.625843 (E_RNA) where: Base-Base interactions energy: -306.864 where: short stacking energy: -134.213 Base-Backbone interact. energy: 2.750 local terms energy: -144.511294 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -436.070836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.070836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.212620 (E_RNA) where: Base-Base interactions energy: -291.551 where: short stacking energy: -136.209 Base-Backbone interact. energy: 1.516 local terms energy: -146.177444 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -432.701073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.701073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.779997 (E_RNA) where: Base-Base interactions energy: -296.032 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.019 local terms energy: -136.728521 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -415.215560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.215560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.401252 (E_RNA) where: Base-Base interactions energy: -281.704 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.463 local terms energy: -133.234024 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -35.737 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -392.525678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.525678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.637715 (E_RNA) where: Base-Base interactions energy: -269.481 where: short stacking energy: -113.835 Base-Backbone interact. energy: -0.007 local terms energy: -123.148873 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -343.465723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.465723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.475725 (E_RNA) where: Base-Base interactions energy: -219.795 where: short stacking energy: -106.981 Base-Backbone interact. energy: -1.309 local terms energy: -122.371294 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -282.545798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.545798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.819340 (E_RNA) where: Base-Base interactions energy: -186.698 where: short stacking energy: -94.270 Base-Backbone interact. energy: -0.415 local terms energy: -95.707105 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -22.934 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -270.218551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.218551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.484504 (E_RNA) where: Base-Base interactions energy: -158.431 where: short stacking energy: -77.761 Base-Backbone interact. energy: -0.170 local terms energy: -111.883193 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -18.340 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -260.763050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.763050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.880998 (E_RNA) where: Base-Base interactions energy: -162.626 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.126 local terms energy: -98.128813 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -235.587079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.587079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.504557 (E_RNA) where: Base-Base interactions energy: -147.496 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.028 local terms energy: -88.980488 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -446.353203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.353203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.093001 (E_RNA) where: Base-Base interactions energy: -307.158 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.007 local terms energy: -139.927724 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -44.464 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -430.263075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.263075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.305976 (E_RNA) where: Base-Base interactions energy: -290.874 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.086 local terms energy: -139.345244 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -43.989 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -415.750965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.750965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.849229 (E_RNA) where: Base-Base interactions energy: -274.221 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.066 local terms energy: -141.562086 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -34.883 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -418.751264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.751264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.102534 (E_RNA) where: Base-Base interactions energy: -291.670 where: short stacking energy: -121.647 Base-Backbone interact. energy: 1.624 local terms energy: -129.056800 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -368.258104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.258104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.553838 (E_RNA) where: Base-Base interactions energy: -240.436 where: short stacking energy: -94.583 Base-Backbone interact. energy: -0.379 local terms energy: -127.739603 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -340.202939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.202939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.299120 (E_RNA) where: Base-Base interactions energy: -204.424 where: short stacking energy: -94.267 Base-Backbone interact. energy: -0.682 local terms energy: -135.193060 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -31.442 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: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -287.061237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.061237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.156793 (E_RNA) where: Base-Base interactions energy: -174.580 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.450 local terms energy: -112.127223 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -20.883 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: 453 Temperature: 1.250000 Total energy: -278.747581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.747581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.021526 (E_RNA) where: Base-Base interactions energy: -174.431 where: short stacking energy: -76.052 Base-Backbone interact. energy: -0.410 local terms energy: -104.181474 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -270.404547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.404547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.109184 (E_RNA) where: Base-Base interactions energy: -163.086 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.156 local terms energy: -107.867698 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -245.170418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.451016 (E_RNA) where: Base-Base interactions energy: -142.183 where: short stacking energy: -61.428 Base-Backbone interact. energy: -0.413 local terms energy: -102.854738 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -17.281 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: 454 Temperature: 0.900000 Total energy: -441.980550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.980550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.135415 (E_RNA) where: Base-Base interactions energy: -299.428 where: short stacking energy: -126.718 Base-Backbone interact. energy: -1.215 local terms energy: -141.492701 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -436.627676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.627676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.833251 (E_RNA) where: Base-Base interactions energy: -294.278 where: short stacking energy: -134.367 Base-Backbone interact. energy: -0.692 local terms energy: -141.863137 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -44.162 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -428.064701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.064701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.384110 (E_RNA) where: Base-Base interactions energy: -291.104 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.149 local terms energy: -137.131756 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -404.726645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.726645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.938063 (E_RNA) where: Base-Base interactions energy: -277.529 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.096 local terms energy: -127.312520 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -347.579649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.579649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.179744 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.004 local terms energy: -122.585625 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -351.245916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.245916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.516575 (E_RNA) where: Base-Base interactions energy: -235.488 where: short stacking energy: -99.736 Base-Backbone interact. energy: -0.695 local terms energy: -115.333700 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -24.156 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: 454 Temperature: 1.200000 Total energy: -281.374285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.374285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.552169 (E_RNA) where: Base-Base interactions energy: -167.835 where: short stacking energy: -79.454 Base-Backbone interact. energy: 1.461 local terms energy: -115.177990 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -268.601069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.601069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.664477 (E_RNA) where: Base-Base interactions energy: -163.907 where: short stacking energy: -76.119 Base-Backbone interact. energy: 2.067 local terms energy: -106.825055 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -268.026081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.026081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.748820 (E_RNA) where: Base-Base interactions energy: -166.589 where: short stacking energy: -82.509 Base-Backbone interact. energy: -0.281 local terms energy: -101.878603 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -270.359661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.359661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.664086 (E_RNA) where: Base-Base interactions energy: -164.759 where: short stacking energy: -76.638 Base-Backbone interact. energy: 0.018 local terms energy: -105.922876 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -20.952 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: 455 Temperature: 0.900000 Total energy: -445.650094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.650094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.737966 (E_RNA) where: Base-Base interactions energy: -301.224 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.490 local terms energy: -144.023764 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -39.846 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -433.787127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.787127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.913444 (E_RNA) where: Base-Base interactions energy: -293.394 where: short stacking energy: -132.909 Base-Backbone interact. energy: 0.717 local terms energy: -141.236249 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -35.559 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -411.867886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.867886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038357 (E_RNA) where: Base-Base interactions energy: -282.132 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.671 local terms energy: -129.235642 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -38.053 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -398.333316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.333316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.403645 (E_RNA) where: Base-Base interactions energy: -270.288 where: short stacking energy: -117.316 Base-Backbone interact. energy: -0.129 local terms energy: -127.986742 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -39.138 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: 455 Temperature: 1.100000 Total energy: -303.651623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.651623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.164485 (E_RNA) where: Base-Base interactions energy: -189.019 where: short stacking energy: -100.305 Base-Backbone interact. energy: 0.490 local terms energy: -115.635653 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -362.213827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.213827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.895138 (E_RNA) where: Base-Base interactions energy: -250.257 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.235 local terms energy: -112.402831 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -278.565552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.565552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.681922 (E_RNA) where: Base-Base interactions energy: -161.731 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.084 local terms energy: -116.867404 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -22.332 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -273.782252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.782252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.811161 (E_RNA) where: Base-Base interactions energy: -166.919 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.387 local terms energy: -106.505658 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -15.763 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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -265.225399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.225399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.246782 (E_RNA) where: Base-Base interactions energy: -170.974 where: short stacking energy: -73.186 Base-Backbone interact. energy: 0.539 local terms energy: -94.811597 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -260.364887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.364887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.449315 (E_RNA) where: Base-Base interactions energy: -153.936 where: short stacking energy: -68.007 Base-Backbone interact. energy: 0.453 local terms energy: -106.966120 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -445.874436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.874436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.126327 (E_RNA) where: Base-Base interactions energy: -294.180 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.006 local terms energy: -151.940781 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -43.623 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -451.441494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.441494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.588462 (E_RNA) where: Base-Base interactions energy: -307.183 where: short stacking energy: -132.429 Base-Backbone interact. energy: -0.031 local terms energy: -144.374192 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -39.561 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: 456 Temperature: 1.000000 Total energy: -426.469997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.469997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567287 (E_RNA) where: Base-Base interactions energy: -286.734 where: short stacking energy: -125.267 Base-Backbone interact. energy: -0.005 local terms energy: -139.828290 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -405.408927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.408927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.628010 (E_RNA) where: Base-Base interactions energy: -270.481 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.225 local terms energy: -134.921692 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -362.055632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.055632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.095633 (E_RNA) where: Base-Base interactions energy: -226.975 where: short stacking energy: -81.948 Base-Backbone interact. energy: -0.557 local terms energy: -134.563558 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -322.593968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.593968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.997379 (E_RNA) where: Base-Base interactions energy: -209.708 where: short stacking energy: -84.951 Base-Backbone interact. energy: -1.371 local terms energy: -111.917830 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -286.641539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.641539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.662122 (E_RNA) where: Base-Base interactions energy: -178.283 where: short stacking energy: -86.837 Base-Backbone interact. energy: -0.059 local terms energy: -108.319867 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -267.164766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.164766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.641625 (E_RNA) where: Base-Base interactions energy: -169.441 where: short stacking energy: -82.359 Base-Backbone interact. energy: -0.168 local terms energy: -98.032234 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -20.355 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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -263.677994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.677994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.113065 (E_RNA) where: Base-Base interactions energy: -158.338 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.759 local terms energy: -105.016251 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -257.394987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.394987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.484985 (E_RNA) where: Base-Base interactions energy: -162.976 where: short stacking energy: -69.409 Base-Backbone interact. energy: 0.787 local terms energy: -95.296057 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -13.454 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -447.313953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.313953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.549285 (E_RNA) where: Base-Base interactions energy: -301.850 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.414 local terms energy: -145.285469 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -430.710919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.710919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.968461 (E_RNA) where: Base-Base interactions energy: -290.492 where: short stacking energy: -132.973 Base-Backbone interact. energy: -0.105 local terms energy: -140.371029 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -430.272704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.272704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.293967 (E_RNA) where: Base-Base interactions energy: -292.639 where: short stacking energy: -136.696 Base-Backbone interact. energy: -0.126 local terms energy: -137.529493 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -41.313 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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -415.974462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.974462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.974462 (E_RNA) where: Base-Base interactions energy: -277.345 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.004 local terms energy: -138.625571 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -376.442939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.442939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.506326 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.017 local terms energy: -124.510081 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -35.162 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: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -295.535592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.535592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.862349 (E_RNA) where: Base-Base interactions energy: -187.377 where: short stacking energy: -88.842 Base-Backbone interact. energy: 0.181 local terms energy: -108.665712 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -303.081363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.081363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.260188 (E_RNA) where: Base-Base interactions energy: -184.539 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.083 local terms energy: -118.638122 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -30.938 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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -269.667047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.667047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.941839 (E_RNA) where: Base-Base interactions energy: -161.740 where: short stacking energy: -78.799 Base-Backbone interact. energy: 0.850 local terms energy: -109.051368 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -281.803928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.803928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.923035 (E_RNA) where: Base-Base interactions energy: -164.006 where: short stacking energy: -82.841 Base-Backbone interact. energy: -0.219 local terms energy: -117.697743 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -262.951998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.951998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.125683 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.272 local terms energy: -99.298076 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -17.283 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: 458 Temperature: 0.900000 Total energy: -459.867662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.867662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.927163 (E_RNA) where: Base-Base interactions energy: -304.756 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.255 local terms energy: -154.916668 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -44.326 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: 458 Temperature: 0.950000 Total energy: -418.686323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.686323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.719455 (E_RNA) where: Base-Base interactions energy: -281.955 where: short stacking energy: -127.986 Base-Backbone interact. energy: -1.543 local terms energy: -135.221299 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -425.084378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.084378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.266363 (E_RNA) where: Base-Base interactions energy: -278.133 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.006 local terms energy: -147.127777 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -431.321803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.321803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.653328 (E_RNA) where: Base-Base interactions energy: -280.417 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.256 local terms energy: -150.979660 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -42.247 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -362.366245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.366245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.696700 (E_RNA) where: Base-Base interactions energy: -244.506 where: short stacking energy: -104.567 Base-Backbone interact. energy: -0.360 local terms energy: -117.830444 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -290.783150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.783150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.907136 (E_RNA) where: Base-Base interactions energy: -170.305 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.108 local terms energy: -120.494452 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -279.406748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.406748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.525441 (E_RNA) where: Base-Base interactions energy: -174.533 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.089 local terms energy: -104.904297 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -20.945 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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -273.748244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.748244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.846806 (E_RNA) where: Base-Base interactions energy: -167.220 where: short stacking energy: -67.543 Base-Backbone interact. energy: -0.016 local terms energy: -106.610659 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -20.241 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -282.370878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.370878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.514161 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -82.148 Base-Backbone interact. energy: 1.203 local terms energy: -109.417816 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -17.332 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: 458 Temperature: 1.350000 Total energy: -256.756910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.756910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.493226 (E_RNA) where: Base-Base interactions energy: -150.907 where: short stacking energy: -65.834 Base-Backbone interact. energy: -0.271 local terms energy: -106.314463 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -16.641 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -452.094658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.094658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.153336 (E_RNA) where: Base-Base interactions energy: -297.828 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.008 local terms energy: -154.317335 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -44.784 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: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -423.163459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.163459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.379669 (E_RNA) where: Base-Base interactions energy: -290.314 where: short stacking energy: -131.905 Base-Backbone interact. energy: 0.326 local terms energy: -133.392043 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -423.622356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.622356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.738188 (E_RNA) where: Base-Base interactions energy: -281.885 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.121 local terms energy: -141.732711 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -419.001029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.001029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.216338 (E_RNA) where: Base-Base interactions energy: -272.405 where: short stacking energy: -121.977 Base-Backbone interact. energy: -0.303 local terms energy: -146.508695 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.416 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -379.079241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.079241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.465862 (E_RNA) where: Base-Base interactions energy: -250.841 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.749 local terms energy: -127.876270 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -33.494 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -310.842308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.842308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089196 (E_RNA) where: Base-Base interactions energy: -196.373 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.850 local terms energy: -113.866554 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -291.875842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.875842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.097099 (E_RNA) where: Base-Base interactions energy: -182.002 where: short stacking energy: -83.720 Base-Backbone interact. energy: 0.493 local terms energy: -110.588573 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -24.494 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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -271.858250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.858250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.397199 (E_RNA) where: Base-Base interactions energy: -164.391 where: short stacking energy: -84.201 Base-Backbone interact. energy: 1.077 local terms energy: -109.082686 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -22.821 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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -266.439257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.439257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.998979 (E_RNA) where: Base-Base interactions energy: -168.628 where: short stacking energy: -67.585 Base-Backbone interact. energy: 0.076 local terms energy: -98.447131 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -12.780 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -235.756834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.756834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.800034 (E_RNA) where: Base-Base interactions energy: -145.327 where: short stacking energy: -63.157 Base-Backbone interact. energy: -0.340 local terms energy: -90.133576 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -444.968876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.968876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.007109 (E_RNA) where: Base-Base interactions energy: -297.765 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.072 local terms energy: -147.169538 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -438.286269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.286269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.306603 (E_RNA) where: Base-Base interactions energy: -293.638 where: short stacking energy: -126.098 Base-Backbone interact. energy: -0.688 local terms energy: -143.980516 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -36.922 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: 460 Temperature: 1.000000 Total energy: -418.233872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.233872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.354928 (E_RNA) where: Base-Base interactions energy: -285.381 where: short stacking energy: -126.684 Base-Backbone interact. energy: -0.362 local terms energy: -132.612324 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -37.462 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -417.709210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.709210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.986117 (E_RNA) where: Base-Base interactions energy: -279.180 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.195 local terms energy: -138.610851 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -390.932103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.932103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.966382 (E_RNA) where: Base-Base interactions energy: -265.640 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.005 local terms energy: -125.321048 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.604 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: 460 Temperature: 1.150000 Total energy: -307.553760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.553760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.838473 (E_RNA) where: Base-Base interactions energy: -184.441 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.753 local terms energy: -122.644864 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -25.115 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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -291.415881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.415881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.592102 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -86.175 Base-Backbone interact. energy: -0.011 local terms energy: -118.157407 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -280.706553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.706553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.747792 (E_RNA) where: Base-Base interactions energy: -163.602 where: short stacking energy: -72.615 Base-Backbone interact. energy: -1.142 local terms energy: -116.004255 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -268.781478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.781478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.930826 (E_RNA) where: Base-Base interactions energy: -167.915 where: short stacking energy: -75.709 Base-Backbone interact. energy: -0.156 local terms energy: -100.859770 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -265.297671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.297671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.456975 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -90.816 Base-Backbone interact. energy: 1.467 local terms energy: -89.865651 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -21.031 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -450.736353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.736353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.869501 (E_RNA) where: Base-Base interactions energy: -303.594 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.047 local terms energy: -147.227714 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -45.068 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: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -427.833970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.833970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.006436 (E_RNA) where: Base-Base interactions energy: -283.555 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.852 local terms energy: -143.599330 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -428.290225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.290225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.382286 (E_RNA) where: Base-Base interactions energy: -296.410 where: short stacking energy: -124.253 Base-Backbone interact. energy: -0.171 local terms energy: -131.801537 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -35.733 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -417.532375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.532375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.619791 (E_RNA) where: Base-Base interactions energy: -272.527 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.376 local terms energy: -144.717113 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -373.548269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.548269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.676068 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -109.762 Base-Backbone interact. energy: -0.151 local terms energy: -120.629021 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -32.011 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -309.600019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.600019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.077405 (E_RNA) where: Base-Base interactions energy: -192.279 where: short stacking energy: -98.457 Base-Backbone interact. energy: 0.118 local terms energy: -117.916043 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -28.575 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -286.781480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.781480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.127822 (E_RNA) where: Base-Base interactions energy: -174.629 where: short stacking energy: -79.018 Base-Backbone interact. energy: -0.531 local terms energy: -111.967416 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -269.940496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.940496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.225430 (E_RNA) where: Base-Base interactions energy: -163.169 where: short stacking energy: -74.232 Base-Backbone interact. energy: 0.138 local terms energy: -107.194766 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -262.841104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.841104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.039170 (E_RNA) where: Base-Base interactions energy: -169.043 where: short stacking energy: -75.971 Base-Backbone interact. energy: 0.637 local terms energy: -94.633614 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -24.936 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: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -260.242167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.242167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.995419 (E_RNA) where: Base-Base interactions energy: -157.286 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.831 local terms energy: -102.878231 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -439.978060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.978060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.116633 (E_RNA) where: Base-Base interactions energy: -293.051 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.256 local terms energy: -146.810061 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -442.106101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.106101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.317763 (E_RNA) where: Base-Base interactions energy: -304.762 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.004 local terms energy: -137.551278 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -433.337585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.337585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.355761 (E_RNA) where: Base-Base interactions energy: -296.554 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.084 local terms energy: -136.718169 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -39.466 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -408.448430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.448430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.567051 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.123 local terms energy: -135.657939 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -391.144120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.144120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220368 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -107.680 Base-Backbone interact. energy: -0.065 local terms energy: -129.527075 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -303.848729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.848729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.490970 (E_RNA) where: Base-Base interactions energy: -184.970 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.384 local terms energy: -119.136688 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -31.725 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -282.291388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.336425 (E_RNA) where: Base-Base interactions energy: -177.609 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.298 local terms energy: -104.428582 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -23.064 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: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -284.322171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.322171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.502963 (E_RNA) where: Base-Base interactions energy: -177.508 where: short stacking energy: -83.600 Base-Backbone interact. energy: 2.877 local terms energy: -109.871791 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -19.807 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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -265.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.035955 (E_RNA) where: Base-Base interactions energy: -172.718 where: short stacking energy: -84.125 Base-Backbone interact. energy: 0.797 local terms energy: -94.115100 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -242.630480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.630480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.936833 (E_RNA) where: Base-Base interactions energy: -137.475 where: short stacking energy: -65.666 Base-Backbone interact. energy: -0.200 local terms energy: -105.261367 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -437.141820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.141820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.205554 (E_RNA) where: Base-Base interactions energy: -292.772 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.110 local terms energy: -144.323530 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -442.926816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.926816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.993501 (E_RNA) where: Base-Base interactions energy: -299.278 where: short stacking energy: -137.229 Base-Backbone interact. energy: -0.033 local terms energy: -143.682466 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -433.846640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.846640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.996591 (E_RNA) where: Base-Base interactions energy: -287.743 where: short stacking energy: -125.867 Base-Backbone interact. energy: 0.708 local terms energy: -146.962271 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -42.767 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -429.194417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.194417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.265574 (E_RNA) where: Base-Base interactions energy: -286.447 where: short stacking energy: -131.777 Base-Backbone interact. energy: -0.232 local terms energy: -142.586450 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -42.634 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -368.247273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.247273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306869 (E_RNA) where: Base-Base interactions energy: -248.174 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.418 local terms energy: -119.714305 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -306.289903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.289903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.332483 (E_RNA) where: Base-Base interactions energy: -183.182 where: short stacking energy: -98.072 Base-Backbone interact. energy: 0.887 local terms energy: -124.037581 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -278.280335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.280335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.539945 (E_RNA) where: Base-Base interactions energy: -173.550 where: short stacking energy: -85.212 Base-Backbone interact. energy: -0.112 local terms energy: -104.877931 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -277.449981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.449981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.913211 (E_RNA) where: Base-Base interactions energy: -171.764 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.278 local terms energy: -105.870970 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -21.397 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -263.103288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.103288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.214864 (E_RNA) where: Base-Base interactions energy: -156.605 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.230 local terms energy: -106.379941 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -260.202306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.202306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.403706 (E_RNA) where: Base-Base interactions energy: -162.341 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.362 local terms energy: -97.700518 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -448.382280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.382280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.421216 (E_RNA) where: Base-Base interactions energy: -302.050 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.013 local terms energy: -146.358513 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -431.229664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.229664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.359162 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.311 local terms energy: -137.870892 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -35.710 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -424.380725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.435408 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.443 local terms energy: -145.451298 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -423.982906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.982906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.047363 (E_RNA) where: Base-Base interactions energy: -288.897 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.475 local terms energy: -134.675684 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -369.590337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.590337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.630054 (E_RNA) where: Base-Base interactions energy: -240.100 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.429 local terms energy: -129.100949 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -290.451965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.451965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.485139 (E_RNA) where: Base-Base interactions energy: -178.417 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.183 local terms energy: -111.885114 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -286.650688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.650688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.884300 (E_RNA) where: Base-Base interactions energy: -181.318 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.310 local terms energy: -105.256104 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -24.482 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -271.670185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.670185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.013170 (E_RNA) where: Base-Base interactions energy: -169.194 where: short stacking energy: -80.681 Base-Backbone interact. energy: -0.844 local terms energy: -101.974601 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -20.813 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: 464 Temperature: 1.300000 Total energy: -264.645638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.645638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.420052 (E_RNA) where: Base-Base interactions energy: -163.085 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.285 local terms energy: -102.050388 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -256.740756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.740756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.221128 (E_RNA) where: Base-Base interactions energy: -156.520 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.580 local terms energy: -100.121568 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -434.781464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.781464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.125074 (E_RNA) where: Base-Base interactions energy: -289.349 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.006 local terms energy: -145.769616 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -431.463585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.463585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.622149 (E_RNA) where: Base-Base interactions energy: -296.033 where: short stacking energy: -132.701 Base-Backbone interact. energy: -0.305 local terms energy: -135.284479 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -438.130564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.130564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.193741 (E_RNA) where: Base-Base interactions energy: -288.934 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.285 local terms energy: -148.974990 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -436.225224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.225224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.311388 (E_RNA) where: Base-Base interactions energy: -289.307 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.441 local terms energy: -146.562926 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -42.151 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: 465 Temperature: 1.100000 Total energy: -373.446348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.446348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451155 (E_RNA) where: Base-Base interactions energy: -245.804 where: short stacking energy: -101.366 Base-Backbone interact. energy: 0.631 local terms energy: -128.277747 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.051 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -307.363513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.363513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.466758 (E_RNA) where: Base-Base interactions energy: -186.598 where: short stacking energy: -97.219 Base-Backbone interact. energy: -0.110 local terms energy: -120.758448 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -270.966955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.966955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.219371 (E_RNA) where: Base-Base interactions energy: -161.343 where: short stacking energy: -80.015 Base-Backbone interact. energy: 0.104 local terms energy: -109.980736 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -17.687 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: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -270.669814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.669814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.952512 (E_RNA) where: Base-Base interactions energy: -167.374 where: short stacking energy: -71.831 Base-Backbone interact. energy: -0.093 local terms energy: -103.485656 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -260.626725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.626725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.585101 (E_RNA) where: Base-Base interactions energy: -163.996 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.513 local terms energy: -97.076522 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -270.700038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.700038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.735113 (E_RNA) where: Base-Base interactions energy: -167.620 where: short stacking energy: -77.562 Base-Backbone interact. energy: -1.125 local terms energy: -101.989491 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -435.016823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.016823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.274986 (E_RNA) where: Base-Base interactions energy: -289.530 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.233 local terms energy: -145.511780 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -435.039966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.039966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.187477 (E_RNA) where: Base-Base interactions energy: -298.061 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.005 local terms energy: -137.120784 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -42.604 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: 466 Temperature: 1.000000 Total energy: -426.284409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.284409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.382972 (E_RNA) where: Base-Base interactions energy: -286.511 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.011 local terms energy: -139.860932 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -427.677025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.677025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.120841 (E_RNA) where: Base-Base interactions energy: -293.346 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.079 local terms energy: -134.696033 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -355.630583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.630583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.142624 (E_RNA) where: Base-Base interactions energy: -224.942 where: short stacking energy: -106.084 Base-Backbone interact. energy: 0.633 local terms energy: -131.833203 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -32.011 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -303.927359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.927359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.990408 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.051 local terms energy: -112.866264 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -282.703184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.703184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.831400 (E_RNA) where: Base-Base interactions energy: -182.967 where: short stacking energy: -95.623 Base-Backbone interact. energy: -0.173 local terms energy: -99.691196 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -27.904 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: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -265.673656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.673656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.013972 (E_RNA) where: Base-Base interactions energy: -156.493 where: short stacking energy: -74.107 Base-Backbone interact. energy: 0.776 local terms energy: -110.297224 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -18.218 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: 466 Temperature: 1.300000 Total energy: -257.139447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.139447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.755817 (E_RNA) where: Base-Base interactions energy: -166.913 where: short stacking energy: -82.029 Base-Backbone interact. energy: 0.862 local terms energy: -91.704874 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -251.872459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.872459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.322156 (E_RNA) where: Base-Base interactions energy: -144.213 where: short stacking energy: -63.920 Base-Backbone interact. energy: -0.947 local terms energy: -107.161994 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -20.339 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -445.497780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.497780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.762101 (E_RNA) where: Base-Base interactions energy: -300.592 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.225 local terms energy: -144.945653 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -37.626 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: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -438.895921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.895921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.136432 (E_RNA) where: Base-Base interactions energy: -292.652 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.815 local terms energy: -145.669158 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -44.988 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -423.983598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.983598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.224849 (E_RNA) where: Base-Base interactions energy: -279.814 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.076 local terms energy: -144.334968 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -40.429 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -411.132510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.132510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.217142 (E_RNA) where: Base-Base interactions energy: -277.658 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.008 local terms energy: -133.551376 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -38.942 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -354.441754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.441754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.699786 (E_RNA) where: Base-Base interactions energy: -228.761 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.323 local terms energy: -125.616573 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -29.857 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -283.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.779838 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -82.101 Base-Backbone interact. energy: -0.213 local terms energy: -119.570552 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -282.882868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.882868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.749171 (E_RNA) where: Base-Base interactions energy: -174.559 where: short stacking energy: -85.802 Base-Backbone interact. energy: -0.349 local terms energy: -110.841407 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 2.866 (S_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: -259.048370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.048370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.083215 (E_RNA) where: Base-Base interactions energy: -163.959 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.150 local terms energy: -94.973728 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -1.698 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -255.581098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.581098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.708333 (E_RNA) where: Base-Base interactions energy: -157.334 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.306 local terms energy: -98.068894 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -251.383556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.383556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.608078 (E_RNA) where: Base-Base interactions energy: -151.136 where: short stacking energy: -65.261 Base-Backbone interact. energy: -0.286 local terms energy: -100.186401 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -16.202 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -443.304694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.304694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.625681 (E_RNA) where: Base-Base interactions energy: -291.263 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.749 local terms energy: -151.613168 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -424.613354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.613354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.820577 (E_RNA) where: Base-Base interactions energy: -283.626 where: short stacking energy: -124.281 Base-Backbone interact. energy: 0.215 local terms energy: -141.409625 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -408.490564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.490564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.603134 (E_RNA) where: Base-Base interactions energy: -271.374 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.048 local terms energy: -137.181371 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -395.471286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.471286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.553898 (E_RNA) where: Base-Base interactions energy: -253.899 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.099 local terms energy: -141.555713 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -34.267 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: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -364.642280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.642280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.820724 (E_RNA) where: Base-Base interactions energy: -248.401 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.205 local terms energy: -116.215139 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -291.746232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.746232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.987159 (E_RNA) where: Base-Base interactions energy: -186.605 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.645 local terms energy: -104.737540 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -24.078 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -289.349070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.349070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.435370 (E_RNA) where: Base-Base interactions energy: -174.263 where: short stacking energy: -79.314 Base-Backbone interact. energy: -0.254 local terms energy: -114.918545 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -273.570795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.570795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.060659 (E_RNA) where: Base-Base interactions energy: -174.798 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.717 local terms energy: -98.546070 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -17.836 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -260.654618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.654618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.701483 (E_RNA) where: Base-Base interactions energy: -158.741 where: short stacking energy: -66.697 Base-Backbone interact. energy: -2.601 local terms energy: -99.359274 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -14.866 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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -264.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.363913 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.322 local terms energy: -107.430534 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -448.683217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.683217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.805101 (E_RNA) where: Base-Base interactions energy: -298.517 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.582 local terms energy: -149.705700 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -432.151949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.151949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.368754 (E_RNA) where: Base-Base interactions energy: -288.990 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.262 local terms energy: -143.116402 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -403.693124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.741430 (E_RNA) where: Base-Base interactions energy: -277.111 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.456 local terms energy: -126.174530 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -38.952 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: 469 Temperature: 1.050000 Total energy: -401.204114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.204114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.560778 (E_RNA) where: Base-Base interactions energy: -266.708 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.310 local terms energy: -134.542460 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -380.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410031 (E_RNA) where: Base-Base interactions energy: -255.170 where: short stacking energy: -106.825 Base-Backbone interact. energy: -0.161 local terms energy: -125.078589 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -29.209 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -285.030402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.030402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.283071 (E_RNA) where: Base-Base interactions energy: -160.980 where: short stacking energy: -81.419 Base-Backbone interact. energy: -0.228 local terms energy: -124.074962 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -23.339 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: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -276.323164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.323164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.506756 (E_RNA) where: Base-Base interactions energy: -177.655 where: short stacking energy: -98.101 Base-Backbone interact. energy: 1.335 local terms energy: -100.186393 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -284.160265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.160265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.355508 (E_RNA) where: Base-Base interactions energy: -178.880 where: short stacking energy: -77.721 Base-Backbone interact. energy: -1.488 local terms energy: -103.986747 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -19.401 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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -257.773183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.773183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.796424 (E_RNA) where: Base-Base interactions energy: -158.344 where: short stacking energy: -76.568 Base-Backbone interact. energy: -0.440 local terms energy: -99.012499 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -253.407193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.407193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.979422 (E_RNA) where: Base-Base interactions energy: -151.455 where: short stacking energy: -78.542 Base-Backbone interact. energy: 0.141 local terms energy: -102.665472 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -20.490 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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -447.513900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.513900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.740712 (E_RNA) where: Base-Base interactions energy: -299.127 where: short stacking energy: -138.556 Base-Backbone interact. energy: 0.580 local terms energy: -149.193366 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -425.555843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.555843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.901760 (E_RNA) where: Base-Base interactions energy: -293.204 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.034 local terms energy: -132.663112 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -433.089455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.089455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.182258 (E_RNA) where: Base-Base interactions energy: -288.850 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.069 local terms energy: -144.263802 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -42.168 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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -410.960131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.960131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.054354 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.056 local terms energy: -144.436015 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -37.436 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -373.285190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.285190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.636097 (E_RNA) where: Base-Base interactions energy: -262.816 where: short stacking energy: -112.457 Base-Backbone interact. energy: 1.070 local terms energy: -111.889775 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -296.664169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.664169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.980642 (E_RNA) where: Base-Base interactions energy: -190.026 where: short stacking energy: -99.335 Base-Backbone interact. energy: -0.084 local terms energy: -106.870598 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -267.073120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.073120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.165298 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.265 local terms energy: -101.005721 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -289.076740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.076740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.255794 (E_RNA) where: Base-Base interactions energy: -172.940 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.372 local terms energy: -115.943700 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -253.131624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.131624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.490039 (E_RNA) where: Base-Base interactions energy: -158.041 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.285 local terms energy: -95.164398 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -244.913288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.913288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.466946 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.776 local terms energy: -102.368905 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -445.298523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.298523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.403759 (E_RNA) where: Base-Base interactions energy: -299.629 where: short stacking energy: -134.416 Base-Backbone interact. energy: -0.075 local terms energy: -145.700221 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -40.928 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -427.593101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.593101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.169196 (E_RNA) where: Base-Base interactions energy: -287.725 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.179 local terms energy: -140.265020 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.379 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -428.547417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.547417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547417 (E_RNA) where: Base-Base interactions energy: -295.541 where: short stacking energy: -127.246 Base-Backbone interact. energy: -0.004 local terms energy: -133.003120 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -370.639478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.639478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.879911 (E_RNA) where: Base-Base interactions energy: -253.726 where: short stacking energy: -103.590 Base-Backbone interact. energy: 2.287 local terms energy: -119.440824 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -372.302778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.302778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.688660 (E_RNA) where: Base-Base interactions energy: -244.487 where: short stacking energy: -112.820 Base-Backbone interact. energy: -1.198 local terms energy: -127.003649 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -297.243884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.243884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.252455 (E_RNA) where: Base-Base interactions energy: -178.180 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.210 local terms energy: -118.862555 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -272.741181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.741181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.231244 (E_RNA) where: Base-Base interactions energy: -165.416 where: short stacking energy: -83.295 Base-Backbone interact. energy: -0.253 local terms energy: -107.562538 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -269.948507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.948507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.361994 (E_RNA) where: Base-Base interactions energy: -170.088 where: short stacking energy: -82.956 Base-Backbone interact. energy: -0.263 local terms energy: -100.010546 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -253.953039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.953039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.190711 (E_RNA) where: Base-Base interactions energy: -166.535 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.885 local terms energy: -86.770551 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -260.908461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.908461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.213346 (E_RNA) where: Base-Base interactions energy: -152.027 where: short stacking energy: -71.355 Base-Backbone interact. energy: -0.211 local terms energy: -108.974811 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -424.979463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.979463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.092999 (E_RNA) where: Base-Base interactions energy: -282.994 where: short stacking energy: -135.178 Base-Backbone interact. energy: -0.665 local terms energy: -141.434107 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -441.838563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.838563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.058179 (E_RNA) where: Base-Base interactions energy: -304.605 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.032 local terms energy: -137.421740 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -426.482944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.482944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.671471 (E_RNA) where: Base-Base interactions energy: -281.990 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.035 local terms energy: -144.646021 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -39.567 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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -409.718865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.718865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.754473 (E_RNA) where: Base-Base interactions energy: -280.185 where: short stacking energy: -124.546 Base-Backbone interact. energy: 0.100 local terms energy: -129.668781 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -36.073 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -393.295599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.295599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.351007 (E_RNA) where: Base-Base interactions energy: -257.626 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.324 local terms energy: -135.401236 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -32.467 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -290.569664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.569664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.036513 (E_RNA) where: Base-Base interactions energy: -179.682 where: short stacking energy: -88.549 Base-Backbone interact. energy: 0.782 local terms energy: -112.136801 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -276.188483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.188483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212696 (E_RNA) where: Base-Base interactions energy: -167.259 where: short stacking energy: -79.429 Base-Backbone interact. energy: 1.282 local terms energy: -110.235308 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -279.788861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.788861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.208801 (E_RNA) where: Base-Base interactions energy: -166.766 where: short stacking energy: -79.235 Base-Backbone interact. energy: 0.896 local terms energy: -114.338722 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -276.702073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.702073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.919202 (E_RNA) where: Base-Base interactions energy: -175.576 where: short stacking energy: -87.983 Base-Backbone interact. energy: 1.146 local terms energy: -102.488830 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -260.990272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.990272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.309193 (E_RNA) where: Base-Base interactions energy: -166.045 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.274 local terms energy: -94.989712 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -1.764 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -421.948921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.948921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.980015 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.004 local terms energy: -140.947200 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -431.382243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.382243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.528405 (E_RNA) where: Base-Base interactions energy: -288.560 where: short stacking energy: -124.415 Base-Backbone interact. energy: -0.014 local terms energy: -142.954740 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -429.407521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.407521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.570313 (E_RNA) where: Base-Base interactions energy: -290.002 where: short stacking energy: -129.968 Base-Backbone interact. energy: 1.074 local terms energy: -140.642909 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -36.977 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -417.160279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.160279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.383803 (E_RNA) where: Base-Base interactions energy: -277.040 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.129 local terms energy: -140.214725 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -387.308768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.546758 (E_RNA) where: Base-Base interactions energy: -258.963 where: short stacking energy: -99.018 Base-Backbone interact. energy: 0.292 local terms energy: -128.875959 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -29.277 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -292.297928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.297928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.579934 (E_RNA) where: Base-Base interactions energy: -172.869 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.092 local terms energy: -119.619447 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -281.962314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.962314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.114389 (E_RNA) where: Base-Base interactions energy: -159.751 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.184 local terms energy: -122.180109 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -270.189061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.189061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.462455 (E_RNA) where: Base-Base interactions energy: -163.524 where: short stacking energy: -65.666 Base-Backbone interact. energy: 0.845 local terms energy: -107.783926 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -269.533930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.533930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.602188 (E_RNA) where: Base-Base interactions energy: -164.706 where: short stacking energy: -72.556 Base-Backbone interact. energy: -1.002 local terms energy: -103.893447 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -18.807 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: 473 Temperature: 1.350000 Total energy: -253.880934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.880934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.009100 (E_RNA) where: Base-Base interactions energy: -145.931 where: short stacking energy: -63.972 Base-Backbone interact. energy: -0.130 local terms energy: -107.948636 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -439.002968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.002968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.025599 (E_RNA) where: Base-Base interactions energy: -295.779 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.170 local terms energy: -143.076082 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -421.336981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.336981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.449089 (E_RNA) where: Base-Base interactions energy: -283.338 where: short stacking energy: -121.622 Base-Backbone interact. energy: 0.292 local terms energy: -138.403719 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -413.595026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.595026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.843563 (E_RNA) where: Base-Base interactions energy: -275.080 where: short stacking energy: -128.746 Base-Backbone interact. energy: -0.012 local terms energy: -138.751628 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -426.266853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.266853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.567955 (E_RNA) where: Base-Base interactions energy: -289.449 where: short stacking energy: -127.980 Base-Backbone interact. energy: -1.060 local terms energy: -136.059111 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -373.906625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.906625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.006337 (E_RNA) where: Base-Base interactions energy: -255.804 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.645 local terms energy: -117.557758 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -31.888 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -295.702629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.702629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.572729 (E_RNA) where: Base-Base interactions energy: -182.004 where: short stacking energy: -83.577 Base-Backbone interact. energy: -1.440 local terms energy: -113.128889 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -291.703340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.703340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.786366 (E_RNA) where: Base-Base interactions energy: -174.626 where: short stacking energy: -88.467 Base-Backbone interact. energy: 0.239 local terms energy: -117.399134 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -22.527 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -261.657004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.657004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.969099 (E_RNA) where: Base-Base interactions energy: -164.506 where: short stacking energy: -82.900 Base-Backbone interact. energy: 0.217 local terms energy: -97.680036 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -16.453 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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -265.319230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.319230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.442946 (E_RNA) where: Base-Base interactions energy: -159.262 where: short stacking energy: -76.920 Base-Backbone interact. energy: -0.352 local terms energy: -105.829279 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -255.674559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.674559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.810642 (E_RNA) where: Base-Base interactions energy: -147.938 where: short stacking energy: -63.484 Base-Backbone interact. energy: -0.934 local terms energy: -106.938045 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -13.986 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: 475 Temperature: 0.900000 Total energy: -448.782295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.200008 (E_RNA) where: Base-Base interactions energy: -293.253 where: short stacking energy: -133.478 Base-Backbone interact. energy: -0.219 local terms energy: -155.727769 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -46.176 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -443.274270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.274270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.366446 (E_RNA) where: Base-Base interactions energy: -295.569 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.312 local terms energy: -147.486117 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -409.169997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.169997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.381372 (E_RNA) where: Base-Base interactions energy: -274.521 where: short stacking energy: -118.141 Base-Backbone interact. energy: -0.705 local terms energy: -134.155569 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -37.261 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: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -428.438259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.438259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.459183 (E_RNA) where: Base-Base interactions energy: -282.370 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.005 local terms energy: -146.084107 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -384.408017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.408017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.494039 (E_RNA) where: Base-Base interactions energy: -258.058 where: short stacking energy: -110.427 Base-Backbone interact. energy: -0.321 local terms energy: -126.115805 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -31.758 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: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -283.307354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.307354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.375489 (E_RNA) where: Base-Base interactions energy: -169.436 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.952 local terms energy: -112.987203 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -263.528244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.528244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.607349 (E_RNA) where: Base-Base interactions energy: -169.978 where: short stacking energy: -74.925 Base-Backbone interact. energy: 1.226 local terms energy: -94.855652 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -17.643 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: 475 Temperature: 1.250000 Total energy: -279.517555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.517555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.589844 (E_RNA) where: Base-Base interactions energy: -179.364 where: short stacking energy: -77.064 Base-Backbone interact. energy: -0.581 local terms energy: -99.644869 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -281.180638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.180638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.488547 (E_RNA) where: Base-Base interactions energy: -180.275 where: short stacking energy: -82.734 Base-Backbone interact. energy: -0.227 local terms energy: -100.986313 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -252.718687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.718687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.920582 (E_RNA) where: Base-Base interactions energy: -155.426 where: short stacking energy: -73.538 Base-Backbone interact. energy: 0.182 local terms energy: -97.676021 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -16.897 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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -437.896986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.896986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.946467 (E_RNA) where: Base-Base interactions energy: -301.385 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.021 local terms energy: -136.539615 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -38.519 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -442.342935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.342935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.011883 (E_RNA) where: Base-Base interactions energy: -302.973 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.656 local terms energy: -139.382901 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -434.934369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.934369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.994318 (E_RNA) where: Base-Base interactions energy: -299.230 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.024 local terms energy: -135.739592 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -425.678879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.678879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.978929 (E_RNA) where: Base-Base interactions energy: -286.052 where: short stacking energy: -127.059 Base-Backbone interact. energy: 0.185 local terms energy: -140.111907 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -360.148466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.148466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.149795 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.192 local terms energy: -115.705583 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -22.768 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -298.871822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.871822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.170766 (E_RNA) where: Base-Base interactions energy: -176.948 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.178 local terms energy: -122.044808 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -308.617785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.617785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.709718 (E_RNA) where: Base-Base interactions energy: -188.959 where: short stacking energy: -89.343 Base-Backbone interact. energy: 0.723 local terms energy: -120.474284 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -269.500960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.500960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.636340 (E_RNA) where: Base-Base interactions energy: -176.041 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.257 local terms energy: -93.338315 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -276.627814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.627814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.873293 (E_RNA) where: Base-Base interactions energy: -173.177 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.154 local terms energy: -103.542421 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -262.757335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.757335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.127337 (E_RNA) where: Base-Base interactions energy: -154.400 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.056 local terms energy: -108.671677 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -441.624521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.624521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.637466 (E_RNA) where: Base-Base interactions energy: -305.406 where: short stacking energy: -124.179 Base-Backbone interact. energy: 0.287 local terms energy: -136.518387 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -37.465 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -437.460616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.460616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.673929 (E_RNA) where: Base-Base interactions energy: -294.835 where: short stacking energy: -133.160 Base-Backbone interact. energy: -0.011 local terms energy: -142.827855 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -432.160267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.160267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.486615 (E_RNA) where: Base-Base interactions energy: -295.796 where: short stacking energy: -121.531 Base-Backbone interact. energy: -0.726 local terms energy: -135.964210 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -401.673042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.673042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.819938 (E_RNA) where: Base-Base interactions energy: -269.360 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.800 local terms energy: -131.660339 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -386.639512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.639512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.661145 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -105.238 Base-Backbone interact. energy: 0.929 local terms energy: -124.014825 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -301.500878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.500878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.683201 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -100.364 Base-Backbone interact. energy: -0.138 local terms energy: -106.011281 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -293.778987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.778987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.446186 (E_RNA) where: Base-Base interactions energy: -182.734 where: short stacking energy: -74.316 Base-Backbone interact. energy: 0.648 local terms energy: -112.359776 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -277.090961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.090961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.572115 (E_RNA) where: Base-Base interactions energy: -179.972 where: short stacking energy: -73.395 Base-Backbone interact. energy: -1.430 local terms energy: -96.170254 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -269.551546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.551546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.552718 (E_RNA) where: Base-Base interactions energy: -159.548 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.450 local terms energy: -109.554445 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -25.036 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -249.291634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.291634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.865238 (E_RNA) where: Base-Base interactions energy: -149.651 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.466 local terms energy: -99.748311 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -16.512 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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -441.256469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.256469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.382939 (E_RNA) where: Base-Base interactions energy: -301.988 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.144 local terms energy: -139.251416 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -40.495 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -434.319430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.319430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.391182 (E_RNA) where: Base-Base interactions energy: -296.304 where: short stacking energy: -126.544 Base-Backbone interact. energy: -1.336 local terms energy: -136.751143 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -429.447679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.447679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.565703 (E_RNA) where: Base-Base interactions energy: -286.736 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.003 local terms energy: -142.827047 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -42.410 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: 478 Temperature: 1.050000 Total energy: -418.643766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.643766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.969380 (E_RNA) where: Base-Base interactions energy: -277.612 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.128 local terms energy: -141.229034 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -34.800 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: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -388.105587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.105587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.179424 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -111.363 Base-Backbone interact. energy: -0.758 local terms energy: -127.457701 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -35.262 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -296.390227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.390227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.566377 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -81.199 Base-Backbone interact. energy: 0.024 local terms energy: -123.328910 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -25.052 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: 478 Temperature: 1.200000 Total energy: -282.789655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.789655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.928277 (E_RNA) where: Base-Base interactions energy: -174.455 where: short stacking energy: -84.643 Base-Backbone interact. energy: 0.799 local terms energy: -109.272684 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -278.864398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.864398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.062043 (E_RNA) where: Base-Base interactions energy: -178.929 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.146 local terms energy: -99.986581 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -25.417 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -263.242764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.242764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.444363 (E_RNA) where: Base-Base interactions energy: -166.476 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.346 local terms energy: -96.622833 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -301.054627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.054627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.144252 (E_RNA) where: Base-Base interactions energy: -208.445 where: short stacking energy: -80.762 Base-Backbone interact. energy: -1.242 local terms energy: -91.457143 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -447.185047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.185047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.573172 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -128.578 Base-Backbone interact. energy: -0.080 local terms energy: -140.535764 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -436.185423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.185423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.222933 (E_RNA) where: Base-Base interactions energy: -301.195 where: short stacking energy: -132.778 Base-Backbone interact. energy: 0.173 local terms energy: -135.201401 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -43.692 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: 479 Temperature: 1.000000 Total energy: -443.646243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.646243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.707553 (E_RNA) where: Base-Base interactions energy: -305.046 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.079 local terms energy: -138.582170 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -42.754 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: 479 Temperature: 1.050000 Total energy: -367.454496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.454496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.429208 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -108.804 Base-Backbone interact. energy: -0.051 local terms energy: -125.007213 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -423.067498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.067498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.120578 (E_RNA) where: Base-Base interactions energy: -284.450 where: short stacking energy: -132.472 Base-Backbone interact. energy: 1.216 local terms energy: -139.886678 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -291.185618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.185618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.288505 (E_RNA) where: Base-Base interactions energy: -176.833 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.005 local terms energy: -114.449981 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -280.895683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.895683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.031707 (E_RNA) where: Base-Base interactions energy: -184.949 where: short stacking energy: -84.854 Base-Backbone interact. energy: 0.463 local terms energy: -96.545594 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -285.059225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.059225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.139291 (E_RNA) where: Base-Base interactions energy: -183.399 where: short stacking energy: -91.550 Base-Backbone interact. energy: 0.972 local terms energy: -102.711791 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -272.208868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.208868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.232387 (E_RNA) where: Base-Base interactions energy: -163.678 where: short stacking energy: -79.738 Base-Backbone interact. energy: 0.010 local terms energy: -109.564276 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 1.024 (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: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -242.592543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.592543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.944119 (E_RNA) where: Base-Base interactions energy: -162.409 where: short stacking energy: -81.222 Base-Backbone interact. energy: -0.280 local terms energy: -80.254588 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -447.889772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.889772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.022077 (E_RNA) where: Base-Base interactions energy: -302.283 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.036 local terms energy: -145.703414 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -442.123834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.123834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.248057 (E_RNA) where: Base-Base interactions energy: -299.881 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.746 local terms energy: -141.621498 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -427.230327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.230327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.279101 (E_RNA) where: Base-Base interactions energy: -284.306 where: short stacking energy: -131.074 Base-Backbone interact. energy: -0.209 local terms energy: -142.764526 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -383.964671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.964671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.049397 (E_RNA) where: Base-Base interactions energy: -255.918 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.764 local terms energy: -127.367167 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -30.608 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -406.912971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.912971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.127644 (E_RNA) where: Base-Base interactions energy: -271.537 where: short stacking energy: -122.204 Base-Backbone interact. energy: -0.093 local terms energy: -135.497111 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -289.694730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.694730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.765870 (E_RNA) where: Base-Base interactions energy: -178.043 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.543 local terms energy: -111.179590 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -291.288559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.288559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.296930 (E_RNA) where: Base-Base interactions energy: -177.189 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.296 local terms energy: -113.811809 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -274.987361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.987361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.336051 (E_RNA) where: Base-Base interactions energy: -170.075 where: short stacking energy: -73.462 Base-Backbone interact. energy: -0.456 local terms energy: -104.805211 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -254.178324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.178324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.376007 (E_RNA) where: Base-Base interactions energy: -144.651 where: short stacking energy: -69.155 Base-Backbone interact. energy: -0.255 local terms energy: -109.469804 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -14.583 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: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -246.883255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.883255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.998295 (E_RNA) where: Base-Base interactions energy: -152.284 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.291 local terms energy: -94.423153 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -15.799 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -440.744349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.744349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.865901 (E_RNA) where: Base-Base interactions energy: -296.873 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.450 local terms energy: -143.543077 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -439.509626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.509626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.573806 (E_RNA) where: Base-Base interactions energy: -295.940 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.011 local terms energy: -143.622736 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -41.786 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: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -426.413085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.413085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.669564 (E_RNA) where: Base-Base interactions energy: -279.138 where: short stacking energy: -128.192 Base-Backbone interact. energy: -0.002 local terms energy: -147.528652 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -421.968297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.968297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.014207 (E_RNA) where: Base-Base interactions energy: -284.883 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.007 local terms energy: -137.123921 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -40.016 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -373.099193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.099193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.099193 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.284 local terms energy: -119.938153 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -30.063 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -289.896330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.896330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.922476 (E_RNA) where: Base-Base interactions energy: -168.666 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.659 local terms energy: -120.597332 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -284.531347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.531347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.971208 (E_RNA) where: Base-Base interactions energy: -169.498 where: short stacking energy: -76.742 Base-Backbone interact. energy: -0.449 local terms energy: -115.024452 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -277.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.841727 (E_RNA) where: Base-Base interactions energy: -160.372 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.817 local terms energy: -116.652447 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -279.381986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.381986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.649149 (E_RNA) where: Base-Base interactions energy: -172.264 where: short stacking energy: -82.690 Base-Backbone interact. energy: 0.229 local terms energy: -107.614132 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -20.319 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -239.457963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.457963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.866866 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.070 local terms energy: -100.512742 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -459.118565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.118565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.184177 (E_RNA) where: Base-Base interactions energy: -311.358 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.210 local terms energy: -147.616967 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -41.620 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: 482 Temperature: 0.950000 Total energy: -445.418266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.418266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.430565 (E_RNA) where: Base-Base interactions energy: -303.299 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.024 local terms energy: -142.107627 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -428.295255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.295255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.563295 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.006 local terms energy: -137.475859 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -37.949 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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -420.569776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.569776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.798319 (E_RNA) where: Base-Base interactions energy: -282.318 where: short stacking energy: -124.649 Base-Backbone interact. energy: 2.033 local terms energy: -140.513756 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -368.293088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.293088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.398069 (E_RNA) where: Base-Base interactions energy: -241.427 where: short stacking energy: -108.777 Base-Backbone interact. energy: 0.991 local terms energy: -127.962430 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -33.650 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -285.970546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.970546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.174506 (E_RNA) where: Base-Base interactions energy: -174.567 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.199 local terms energy: -111.408543 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -292.461840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.461840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.508456 (E_RNA) where: Base-Base interactions energy: -177.598 where: short stacking energy: -92.293 Base-Backbone interact. energy: -0.048 local terms energy: -114.861809 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -21.041 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -272.661436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.763722 (E_RNA) where: Base-Base interactions energy: -167.253 where: short stacking energy: -82.659 Base-Backbone interact. energy: 0.032 local terms energy: -105.542448 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -263.920911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.920911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.199775 (E_RNA) where: Base-Base interactions energy: -157.710 where: short stacking energy: -81.631 Base-Backbone interact. energy: -0.375 local terms energy: -106.113863 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -250.691280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.691280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.762190 (E_RNA) where: Base-Base interactions energy: -152.890 where: short stacking energy: -62.127 Base-Backbone interact. energy: -0.212 local terms energy: -97.660566 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -12.408 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -457.640307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.640307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.671157 (E_RNA) where: Base-Base interactions energy: -308.948 where: short stacking energy: -140.215 Base-Backbone interact. energy: 0.176 local terms energy: -148.898806 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -41.114 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: 483 Temperature: 0.950000 Total energy: -438.244330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.244330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.575051 (E_RNA) where: Base-Base interactions energy: -297.743 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.012 local terms energy: -140.819927 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -442.920192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.653974 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.322 local terms energy: -153.780179 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -378.575792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.575792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.848234 (E_RNA) where: Base-Base interactions energy: -253.315 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.438 local terms energy: -125.095303 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -35.434 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -424.647171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.647171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.902006 (E_RNA) where: Base-Base interactions energy: -284.302 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.345 local terms energy: -140.255404 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -40.135 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: 483 Temperature: 1.150000 Total energy: -284.630833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.630833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.771697 (E_RNA) where: Base-Base interactions energy: -169.880 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.222 local terms energy: -114.669696 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -17.397 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: 483 Temperature: 1.200000 Total energy: -284.461327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.461327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.555564 (E_RNA) where: Base-Base interactions energy: -169.598 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.293 local terms energy: -114.664691 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -294.341253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.341253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.543560 (E_RNA) where: Base-Base interactions energy: -167.611 where: short stacking energy: -78.917 Base-Backbone interact. energy: -0.129 local terms energy: -126.803145 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -263.261529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.261529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.269533 (E_RNA) where: Base-Base interactions energy: -152.082 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.342 local terms energy: -110.845786 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -16.609 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -263.149343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.149343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.309980 (E_RNA) where: Base-Base interactions energy: -159.504 where: short stacking energy: -81.137 Base-Backbone interact. energy: -0.350 local terms energy: -103.455866 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -449.666386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.666386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786404 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.158 local terms energy: -141.814692 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -37.720 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: 484 Temperature: 0.950000 Total energy: -436.778426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.778426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.939186 (E_RNA) where: Base-Base interactions energy: -293.451 where: short stacking energy: -118.226 Base-Backbone interact. energy: -0.230 local terms energy: -143.258057 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -41.158 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: 484 Temperature: 1.000000 Total energy: -438.027395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.027395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.111028 (E_RNA) where: Base-Base interactions energy: -293.698 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.024 local terms energy: -144.389842 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -41.651 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -382.968418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.968418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.068329 (E_RNA) where: Base-Base interactions energy: -253.454 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.050 local terms energy: -129.564672 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -417.723525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.723525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.904632 (E_RNA) where: Base-Base interactions energy: -280.020 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.008 local terms energy: -137.877000 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -37.303 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: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -296.961767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.961767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.340103 (E_RNA) where: Base-Base interactions energy: -179.496 where: short stacking energy: -95.037 Base-Backbone interact. energy: 2.068 local terms energy: -119.911749 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -296.252640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.252640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.295993 (E_RNA) where: Base-Base interactions energy: -176.909 where: short stacking energy: -88.447 Base-Backbone interact. energy: -0.111 local terms energy: -119.275962 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -21.836 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -281.911237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.911237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.961759 (E_RNA) where: Base-Base interactions energy: -166.701 where: short stacking energy: -78.297 Base-Backbone interact. energy: -0.144 local terms energy: -115.116372 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -276.747249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.747249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.465726 (E_RNA) where: Base-Base interactions energy: -175.269 where: short stacking energy: -87.179 Base-Backbone interact. energy: 1.364 local terms energy: -103.561202 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -18.109 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -268.129762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.129762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.129762 (E_RNA) where: Base-Base interactions energy: -161.435 where: short stacking energy: -71.944 Base-Backbone interact. energy: -0.336 local terms energy: -106.359446 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -442.636175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.636175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.657385 (E_RNA) where: Base-Base interactions energy: -299.535 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.125 local terms energy: -142.997079 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -432.911664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.911664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.934121 (E_RNA) where: Base-Base interactions energy: -290.453 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.711 local terms energy: -141.770667 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -423.311505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.311505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.345222 (E_RNA) where: Base-Base interactions energy: -287.254 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.237 local terms energy: -135.854509 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -417.524795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.524795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.752897 (E_RNA) where: Base-Base interactions energy: -281.779 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.664 local terms energy: -135.309912 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -378.824621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.824621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.869129 (E_RNA) where: Base-Base interactions energy: -246.705 where: short stacking energy: -105.664 Base-Backbone interact. energy: -0.190 local terms energy: -131.974613 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -29.043 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: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -297.030290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.030290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.169121 (E_RNA) where: Base-Base interactions energy: -177.999 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.324 local terms energy: -118.845525 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -22.041 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: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -275.418225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.418225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.754342 (E_RNA) where: Base-Base interactions energy: -170.287 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.859 local terms energy: -104.607852 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -19.118 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -280.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.336985 (E_RNA) where: Base-Base interactions energy: -179.336 where: short stacking energy: -90.485 Base-Backbone interact. energy: 0.087 local terms energy: -101.088513 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -21.662 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -272.578204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.578204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.638509 (E_RNA) where: Base-Base interactions energy: -176.272 where: short stacking energy: -78.239 Base-Backbone interact. energy: 0.040 local terms energy: -96.406336 where: bonds (distance) C4'-P energy: -8.863 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -264.388275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.388275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.656237 (E_RNA) where: Base-Base interactions energy: -158.223 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.179 local terms energy: -106.254171 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -448.290179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.290179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.610889 (E_RNA) where: Base-Base interactions energy: -309.846 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.216 local terms energy: -138.549459 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -430.890117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.890117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.023487 (E_RNA) where: Base-Base interactions energy: -290.234 where: short stacking energy: -120.355 Base-Backbone interact. energy: -0.129 local terms energy: -140.660765 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -410.687112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.687112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.700625 (E_RNA) where: Base-Base interactions energy: -274.057 where: short stacking energy: -122.863 Base-Backbone interact. energy: -0.088 local terms energy: -136.555334 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -421.494283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.494283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875017 (E_RNA) where: Base-Base interactions energy: -295.128 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.595 local terms energy: -126.151662 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -371.835919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.835919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899911 (E_RNA) where: Base-Base interactions energy: -243.353 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.209 local terms energy: -128.338028 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -283.081680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.081680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.081680 (E_RNA) where: Base-Base interactions energy: -168.485 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.133 local terms energy: -114.463586 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -305.099230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.099230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.372598 (E_RNA) where: Base-Base interactions energy: -192.773 where: short stacking energy: -104.903 Base-Backbone interact. energy: -1.017 local terms energy: -111.582662 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -272.475565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.475565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661443 (E_RNA) where: Base-Base interactions energy: -171.548 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.270 local terms energy: -100.843403 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -27.288 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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -267.760099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.760099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.294400 (E_RNA) where: Base-Base interactions energy: -159.538 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.014 local terms energy: -108.742445 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -243.233802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.233802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.963928 (E_RNA) where: Base-Base interactions energy: -155.068 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.323 local terms energy: -88.573267 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -446.615532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.615532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.805440 (E_RNA) where: Base-Base interactions energy: -301.976 where: short stacking energy: -135.111 Base-Backbone interact. energy: 0.207 local terms energy: -145.036295 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -43.701 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -433.406684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.406684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.707301 (E_RNA) where: Base-Base interactions energy: -290.019 where: short stacking energy: -126.877 Base-Backbone interact. energy: 2.641 local terms energy: -146.329090 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.788 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: 487 Temperature: 1.000000 Total energy: -411.111211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.111211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.268304 (E_RNA) where: Base-Base interactions energy: -267.909 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.164 local terms energy: -143.195870 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -42.356 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: 487 Temperature: 1.050000 Total energy: -420.174858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.174858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.330089 (E_RNA) where: Base-Base interactions energy: -277.443 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.116 local terms energy: -142.771337 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -377.549831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.549831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.425567 (E_RNA) where: Base-Base interactions energy: -245.629 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.120 local terms energy: -132.676396 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -323.164972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.214975 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -103.693 Base-Backbone interact. energy: -0.612 local terms energy: -117.529734 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -280.749366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.749366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.862255 (E_RNA) where: Base-Base interactions energy: -165.367 where: short stacking energy: -75.234 Base-Backbone interact. energy: 0.113 local terms energy: -115.608170 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -19.930 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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -271.629864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.629864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.182842 (E_RNA) where: Base-Base interactions energy: -168.275 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.293 local terms energy: -103.614325 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -250.218126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.218126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.417371 (E_RNA) where: Base-Base interactions energy: -156.571 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.186 local terms energy: -93.660745 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -250.676442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.676442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.676442 (E_RNA) where: Base-Base interactions energy: -152.435 where: short stacking energy: -67.995 Base-Backbone interact. energy: -0.140 local terms energy: -98.101111 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -445.477551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.477551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.553104 (E_RNA) where: Base-Base interactions energy: -305.443 where: short stacking energy: -135.196 Base-Backbone interact. energy: 0.637 local terms energy: -140.746802 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -438.281538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.281538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.457594 (E_RNA) where: Base-Base interactions energy: -297.978 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.212 local terms energy: -140.267298 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -37.883 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: 488 Temperature: 1.000000 Total energy: -430.831749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.831749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.894232 (E_RNA) where: Base-Base interactions energy: -292.042 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.013 local terms energy: -138.839478 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -42.005 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -413.420294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.420294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.564075 (E_RNA) where: Base-Base interactions energy: -282.723 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.014 local terms energy: -130.827202 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -41.483 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: 488 Temperature: 1.100000 Total energy: -387.845024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.845024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.984467 (E_RNA) where: Base-Base interactions energy: -265.188 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.036 local terms energy: -122.760186 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -35.204 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -317.856643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.856643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.277110 (E_RNA) where: Base-Base interactions energy: -193.777 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.122 local terms energy: -124.378585 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -282.034390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.034390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.447007 (E_RNA) where: Base-Base interactions energy: -168.058 where: short stacking energy: -78.281 Base-Backbone interact. energy: -0.542 local terms energy: -113.846685 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -276.480472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.480472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.632024 (E_RNA) where: Base-Base interactions energy: -167.707 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.347 local terms energy: -108.578016 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -272.560203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.560203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.783279 (E_RNA) where: Base-Base interactions energy: -162.648 where: short stacking energy: -75.587 Base-Backbone interact. energy: -0.210 local terms energy: -109.925188 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -20.185 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: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -239.960143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.960143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.035769 (E_RNA) where: Base-Base interactions energy: -147.225 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.260 local terms energy: -92.550604 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -14.943 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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -452.560346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.560346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.708760 (E_RNA) where: Base-Base interactions energy: -306.799 where: short stacking energy: -137.975 Base-Backbone interact. energy: -0.089 local terms energy: -145.820923 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -433.857238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.857238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.087690 (E_RNA) where: Base-Base interactions energy: -284.546 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.094 local terms energy: -149.447697 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -37.899 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: 489 Temperature: 1.000000 Total energy: -435.406277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.406277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.515679 (E_RNA) where: Base-Base interactions energy: -293.562 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.019 local terms energy: -141.934908 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -415.084315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.084315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.110205 (E_RNA) where: Base-Base interactions energy: -272.715 where: short stacking energy: -133.005 Base-Backbone interact. energy: -0.014 local terms energy: -142.381754 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -44.000 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -408.309759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.309759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.336110 (E_RNA) where: Base-Base interactions energy: -275.222 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.062 local terms energy: -133.052158 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -31.709 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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -335.117691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.117691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.237628 (E_RNA) where: Base-Base interactions energy: -207.897 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.311 local terms energy: -127.030036 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -26.931 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: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -291.699215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.699215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.145431 (E_RNA) where: Base-Base interactions energy: -160.823 where: short stacking energy: -80.376 Base-Backbone interact. energy: -1.064 local terms energy: -130.257944 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -25.497 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -272.054983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.054983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.976197 (E_RNA) where: Base-Base interactions energy: -161.968 where: short stacking energy: -78.718 Base-Backbone interact. energy: -0.444 local terms energy: -110.564843 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -22.747 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: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -264.434733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.434733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.706375 (E_RNA) where: Base-Base interactions energy: -162.677 where: short stacking energy: -69.595 Base-Backbone interact. energy: 0.134 local terms energy: -102.163758 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -268.388290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.388290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.525765 (E_RNA) where: Base-Base interactions energy: -166.041 where: short stacking energy: -75.516 Base-Backbone interact. energy: -0.679 local terms energy: -101.805678 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -18.431 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) out arg RESULTS//1/Oleg-6c45e6e5_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -449.985754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.985754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.112979 (E_RNA) where: Base-Base interactions energy: -304.602 where: short stacking energy: -127.576 Base-Backbone interact. energy: -0.825 local terms energy: -144.686366 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -437.809389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.957307 (E_RNA) where: Base-Base interactions energy: -283.863 where: short stacking energy: -128.093 Base-Backbone interact. energy: -0.304 local terms energy: -153.790612 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -44.569 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: 490 Temperature: 1.000000 Total energy: -418.491480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.491480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.307881 (E_RNA) where: Base-Base interactions energy: -277.350 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.050 local terms energy: -141.908367 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -43.072 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -415.806455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.806455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.851050 (E_RNA) where: Base-Base interactions energy: -281.035 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.105 local terms energy: -134.711727 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -36.767 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -375.851352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.851352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.037098 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -108.982 Base-Backbone interact. energy: -0.453 local terms energy: -123.841844 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -312.201448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.201448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.269592 (E_RNA) where: Base-Base interactions energy: -186.072 where: short stacking energy: -86.463 Base-Backbone interact. energy: -2.149 local terms energy: -124.048485 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -283.513056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.513056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.603183 (E_RNA) where: Base-Base interactions energy: -169.372 where: short stacking energy: -96.532 Base-Backbone interact. energy: 0.267 local terms energy: -114.497991 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -275.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.040230 (E_RNA) where: Base-Base interactions energy: -170.943 where: short stacking energy: -84.888 Base-Backbone interact. energy: -1.206 local terms energy: -102.891264 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -267.299508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.299508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.307624 (E_RNA) where: Base-Base interactions energy: -169.304 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.440 local terms energy: -97.563377 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -17.503 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -267.900790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.900790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.014947 (E_RNA) where: Base-Base interactions energy: -162.161 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.121 local terms energy: -105.733408 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -23.203 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -451.279696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.279696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.439108 (E_RNA) where: Base-Base interactions energy: -305.684 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.038 local terms energy: -145.717002 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -424.395306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.431185 (E_RNA) where: Base-Base interactions energy: -284.761 where: short stacking energy: -122.409 Base-Backbone interact. energy: -0.159 local terms energy: -139.511675 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -41.847 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: 491 Temperature: 1.000000 Total energy: -431.949927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.949927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.066675 (E_RNA) where: Base-Base interactions energy: -289.678 where: short stacking energy: -128.437 Base-Backbone interact. energy: -0.114 local terms energy: -142.274836 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -40.202 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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -415.892768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.892768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.953409 (E_RNA) where: Base-Base interactions energy: -277.038 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.128 local terms energy: -138.787382 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -338.860019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.860019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.179090 (E_RNA) where: Base-Base interactions energy: -225.534 where: short stacking energy: -107.717 Base-Backbone interact. energy: -1.233 local terms energy: -112.412312 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -355.929408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.929408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.081973 (E_RNA) where: Base-Base interactions energy: -235.823 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.361 local terms energy: -119.897676 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -28.143 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: 491 Temperature: 1.200000 Total energy: -278.775046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.775046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.972450 (E_RNA) where: Base-Base interactions energy: -165.246 where: short stacking energy: -72.694 Base-Backbone interact. energy: -1.020 local terms energy: -112.706449 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -265.624742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.624742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.214721 (E_RNA) where: Base-Base interactions energy: -164.087 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.121 local terms energy: -102.006753 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -13.497 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -243.647235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.647235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.830883 (E_RNA) where: Base-Base interactions energy: -149.915 where: short stacking energy: -61.134 Base-Backbone interact. energy: 0.049 local terms energy: -93.964653 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -9.623 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: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -254.774802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.774802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.924865 (E_RNA) where: Base-Base interactions energy: -148.216 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.909 local terms energy: -105.800402 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -16.886 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE