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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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/test-51934109/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-51934109/inputs/seq.fa: 1 curr_seq: _CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUACCAGCUUUGAGGCUCGAUCCAGCUUAUUCAAUUAUACCAGCUUAUUCAAUUAUACCAGC 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 62 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: 315 n_atoms_counter: 315 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((............(((..............)))..............)))._ nucl1: 26, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 25, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 24, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 11, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 10, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 9, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 62.000000 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: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (S_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: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (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: 1 Temperature: 1.150000 Total energy: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 84.571738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.571738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798694 (E_RNA) where: Base-Base interactions energy: -4.173 where: short stacking energy: -4.173 Base-Backbone interact. energy: -0.000 local terms energy: -241.625857 where: bonds (distance) C4'-P energy: -60.238 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 330.370 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -418.167440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.167440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.846737 (E_RNA) where: Base-Base interactions energy: -234.700 where: short stacking energy: -134.437 Base-Backbone interact. energy: -1.527 local terms energy: -185.619719 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 3.679 (S_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: -431.416932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.416932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.922773 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -128.411 Base-Backbone interact. energy: 2.126 local terms energy: -168.206925 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 2.506 (S_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: -453.337576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.337576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.434146 (E_RNA) where: Base-Base interactions energy: -291.948 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.903 local terms energy: -168.582594 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -340.643723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.643723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.951859 (E_RNA) where: Base-Base interactions energy: -194.165 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.458 local terms energy: -152.328669 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -352.205373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.205373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.179739 (E_RNA) where: Base-Base interactions energy: -186.734 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.457 local terms energy: -169.988891 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. 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: -346.980250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.980250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.059511 (E_RNA) where: Base-Base interactions energy: -191.979 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.286 local terms energy: -155.794633 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 1.079 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -244.523784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.523784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.689935 (E_RNA) where: Base-Base interactions energy: -150.115 where: short stacking energy: -62.481 Base-Backbone interact. energy: 1.080 local terms energy: -107.654699 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 7.890 Dist. restrs. and SS energy: 12.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -250.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.727916 (E_RNA) where: Base-Base interactions energy: -126.045 where: short stacking energy: -52.283 Base-Backbone interact. energy: -0.723 local terms energy: -128.959759 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -301.952300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.952300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.283147 (E_RNA) where: Base-Base interactions energy: -179.520 where: short stacking energy: -85.196 Base-Backbone interact. energy: -1.602 local terms energy: -121.161115 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -193.428314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.428314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.533459 (E_RNA) where: Base-Base interactions energy: -80.246 where: short stacking energy: -49.389 Base-Backbone interact. energy: 2.199 local terms energy: -122.485731 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -444.025448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.025448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.978662 (E_RNA) where: Base-Base interactions energy: -259.741 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.200 local terms energy: -187.037944 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 2.953 (S_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: -500.292922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.292922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.456775 (E_RNA) where: Base-Base interactions energy: -306.874 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.801 local terms energy: -198.782060 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -412.854248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.854248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.324555 (E_RNA) where: Base-Base interactions energy: -248.258 where: short stacking energy: -132.372 Base-Backbone interact. energy: -1.241 local terms energy: -168.825661 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -392.762432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.762432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.308817 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -120.344 Base-Backbone interact. energy: 0.067 local terms energy: -163.803733 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 5.546 (S_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: 3 Temperature: 1.100000 Total energy: -349.208428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.208428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.945880 (E_RNA) where: Base-Base interactions energy: -196.821 where: short stacking energy: -100.029 Base-Backbone interact. energy: 1.430 local terms energy: -154.555222 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -24.924 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -409.164317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.654901 (E_RNA) where: Base-Base interactions energy: -269.210 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.664 local terms energy: -139.780821 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -370.391961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.391961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507526 (E_RNA) where: Base-Base interactions energy: -226.482 where: short stacking energy: -101.975 Base-Backbone interact. energy: 0.105 local terms energy: -144.130473 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -326.881756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.881756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.464243 (E_RNA) where: Base-Base interactions energy: -173.495 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.640 local terms energy: -153.328287 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -289.174461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.174461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.963498 (E_RNA) where: Base-Base interactions energy: -158.286 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.610 local terms energy: -131.067733 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -222.822239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.822239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.980970 (E_RNA) where: Base-Base interactions energy: -100.328 where: short stacking energy: -42.345 Base-Backbone interact. energy: -0.707 local terms energy: -123.946562 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: 5.105 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -540.009099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.009099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.845493 (E_RNA) where: Base-Base interactions energy: -354.139 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.044 local terms energy: -191.662393 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 5.836 (S_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: -430.523650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.523650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.570779 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.510 local terms energy: -166.224542 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -31.477 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -424.145765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.145765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.001025 (E_RNA) where: Base-Base interactions energy: -262.767 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.270 local terms energy: -166.963911 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 5.855 (S_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: -395.144753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.144753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.751763 (E_RNA) where: Base-Base interactions energy: -229.853 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.472 local terms energy: -167.426472 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -446.865610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.865610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.056633 (E_RNA) where: Base-Base interactions energy: -276.177 where: short stacking energy: -134.270 Base-Backbone interact. energy: 0.210 local terms energy: -172.089379 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -36.953 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -351.184821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.184821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.956498 (E_RNA) where: Base-Base interactions energy: -214.442 where: short stacking energy: -106.599 Base-Backbone interact. energy: -0.579 local terms energy: -139.935825 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -361.500572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.500572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.614830 (E_RNA) where: Base-Base interactions energy: -220.479 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.348 local terms energy: -140.788109 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -325.546955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.546955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.035077 (E_RNA) where: Base-Base interactions energy: -179.554 where: short stacking energy: -70.320 Base-Backbone interact. energy: -0.527 local terms energy: -146.953551 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -306.459556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.459556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.487689 (E_RNA) where: Base-Base interactions energy: -176.605 where: short stacking energy: -74.314 Base-Backbone interact. energy: 0.470 local terms energy: -130.353560 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: 0.575 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -290.137756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.137756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.741522 (E_RNA) where: Base-Base interactions energy: -162.410 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.790 local terms energy: -127.541405 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -544.466799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.466799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197048 (E_RNA) where: Base-Base interactions energy: -359.096 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.137 local terms energy: -194.963483 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 9.730 (S_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: 5 Temperature: 0.950000 Total energy: -475.537771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.537771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.311528 (E_RNA) where: Base-Base interactions energy: -282.181 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.405 local terms energy: -195.725194 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -447.616339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.616339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.620910 (E_RNA) where: Base-Base interactions energy: -262.501 where: short stacking energy: -131.893 Base-Backbone interact. energy: -0.444 local terms energy: -186.675662 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -449.697353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.697353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.218228 (E_RNA) where: Base-Base interactions energy: -263.596 where: short stacking energy: -139.375 Base-Backbone interact. energy: -1.185 local terms energy: -186.437485 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -387.567158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.567158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.667924 (E_RNA) where: Base-Base interactions energy: -249.240 where: short stacking energy: -108.921 Base-Backbone interact. energy: -0.084 local terms energy: -141.344383 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -350.741051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.741051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.274522 (E_RNA) where: Base-Base interactions energy: -195.695 where: short stacking energy: -104.927 Base-Backbone interact. energy: -1.374 local terms energy: -154.204865 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.091077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.091077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.411652 (E_RNA) where: Base-Base interactions energy: -228.495 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.699 local terms energy: -136.217267 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -327.170730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.170730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.274287 (E_RNA) where: Base-Base interactions energy: -212.367 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.605 local terms energy: -114.301853 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: 2.836 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -275.603923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.603923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.185626 (E_RNA) where: Base-Base interactions energy: -152.127 where: short stacking energy: -73.162 Base-Backbone interact. energy: -0.031 local terms energy: -124.027470 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -288.230249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.230249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.221079 (E_RNA) where: Base-Base interactions energy: -173.917 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.043 local terms energy: -120.261015 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -544.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.758755 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -144.177 Base-Backbone interact. energy: 1.466 local terms energy: -182.703334 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 4.268 (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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -490.102715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.102715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.053086 (E_RNA) where: Base-Base interactions energy: -308.813 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.589 local terms energy: -183.651128 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -466.459092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.459092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.777689 (E_RNA) where: Base-Base interactions energy: -281.193 where: short stacking energy: -137.051 Base-Backbone interact. energy: 1.150 local terms energy: -188.734100 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -435.904608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.904608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.174417 (E_RNA) where: Base-Base interactions energy: -263.680 where: short stacking energy: -113.112 Base-Backbone interact. energy: -0.081 local terms energy: -174.413316 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -372.591406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.591406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.504624 (E_RNA) where: Base-Base interactions energy: -225.406 where: short stacking energy: -106.257 Base-Backbone interact. energy: -1.090 local terms energy: -149.008808 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 2.913 (S_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: -354.861802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.861802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.154610 (E_RNA) where: Base-Base interactions energy: -201.801 where: short stacking energy: -109.831 Base-Backbone interact. energy: -1.391 local terms energy: -151.962559 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -399.702251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.702251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.091719 (E_RNA) where: Base-Base interactions energy: -251.981 where: short stacking energy: -111.422 Base-Backbone interact. energy: 0.164 local terms energy: -148.274886 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -25.017 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: 6 Temperature: 1.250000 Total energy: -348.684141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.684141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.443631 (E_RNA) where: Base-Base interactions energy: -215.885 where: short stacking energy: -85.280 Base-Backbone interact. energy: -1.175 local terms energy: -132.383573 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -321.203465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.203465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.289892 (E_RNA) where: Base-Base interactions energy: -186.916 where: short stacking energy: -95.712 Base-Backbone interact. energy: 0.183 local terms energy: -141.556341 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -285.365871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.365871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.453614 (E_RNA) where: Base-Base interactions energy: -163.079 where: short stacking energy: -94.867 Base-Backbone interact. energy: 1.721 local terms energy: -124.095846 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -555.122115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241810 (E_RNA) where: Base-Base interactions energy: -380.317 where: short stacking energy: -152.617 Base-Backbone interact. energy: 1.350 local terms energy: -182.274141 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -512.177382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.269349 (E_RNA) where: Base-Base interactions energy: -319.499 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.788 local terms energy: -193.982863 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 2.092 (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: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -493.800092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.800092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.473851 (E_RNA) where: Base-Base interactions energy: -297.597 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.725 local terms energy: -197.151294 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -462.074748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.074748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.027210 (E_RNA) where: Base-Base interactions energy: -279.048 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.312 local terms energy: -184.667176 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 1.952 (S_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: -375.390069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.584641 (E_RNA) where: Base-Base interactions energy: -219.154 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.677 local terms energy: -155.753591 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -377.627181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.008380 (E_RNA) where: Base-Base interactions energy: -225.643 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.186 local terms energy: -152.179515 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -328.836873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.836873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.046388 (E_RNA) where: Base-Base interactions energy: -175.073 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.638 local terms energy: -153.335289 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -15.133 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -343.442920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.442920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.089564 (E_RNA) where: Base-Base interactions energy: -208.178 where: short stacking energy: -94.530 Base-Backbone interact. energy: -1.045 local terms energy: -134.866412 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -305.130054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.130054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.210718 (E_RNA) where: Base-Base interactions energy: -176.303 where: short stacking energy: -96.392 Base-Backbone interact. energy: 0.404 local terms energy: -129.312659 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -23.178 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: 7 Temperature: 1.350000 Total energy: -260.468261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.468261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.453439 (E_RNA) where: Base-Base interactions energy: -138.295 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.304 local terms energy: -124.854704 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 2.985 (S_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: 8 Temperature: 0.900000 Total energy: -551.494598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.494598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714879 (E_RNA) where: Base-Base interactions energy: -375.070 where: short stacking energy: -152.838 Base-Backbone interact. energy: 0.532 local terms energy: -183.176499 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -494.803574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.803574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.510050 (E_RNA) where: Base-Base interactions energy: -302.147 where: short stacking energy: -140.641 Base-Backbone interact. energy: 1.046 local terms energy: -195.409283 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -495.785523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.785523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.106083 (E_RNA) where: Base-Base interactions energy: -298.623 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.800 local terms energy: -198.683033 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 2.321 (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: 8 Temperature: 1.050000 Total energy: -473.091493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.091493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.762164 (E_RNA) where: Base-Base interactions energy: -295.712 where: short stacking energy: -140.590 Base-Backbone interact. energy: -0.690 local terms energy: -181.359625 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 4.671 (S_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: 8 Temperature: 1.100000 Total energy: -471.168127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.168127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.714722 (E_RNA) where: Base-Base interactions energy: -304.876 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.099 local terms energy: -169.739764 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -371.472592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.472592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939137 (E_RNA) where: Base-Base interactions energy: -222.691 where: short stacking energy: -95.823 Base-Backbone interact. energy: -1.041 local terms energy: -148.206835 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -19.608 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -351.228857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.228857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.350140 (E_RNA) where: Base-Base interactions energy: -202.694 where: short stacking energy: -91.286 Base-Backbone interact. energy: 1.312 local terms energy: -152.968403 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 3.121 (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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -366.883659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.883659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.250741 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -98.695 Base-Backbone interact. energy: -0.685 local terms energy: -154.701842 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -312.637800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.637800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.889907 (E_RNA) where: Base-Base interactions energy: -178.588 where: short stacking energy: -88.314 Base-Backbone interact. energy: -1.410 local terms energy: -132.892186 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -291.290743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.290743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.930664 (E_RNA) where: Base-Base interactions energy: -169.138 where: short stacking energy: -60.964 Base-Backbone interact. energy: -0.728 local terms energy: -126.064626 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 4.640 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -571.529588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.529588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254649 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -158.948 Base-Backbone interact. energy: -1.506 local terms energy: -184.320067 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 6.725 (S_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: 9 Temperature: 0.950000 Total energy: -516.679834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.679834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.884614 (E_RNA) where: Base-Base interactions energy: -336.271 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.148 local terms energy: -183.465696 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 3.205 (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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -487.707440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.495320 (E_RNA) where: Base-Base interactions energy: -314.637 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.352 local terms energy: -174.506496 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.788 (S_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: 9 Temperature: 1.050000 Total energy: -557.340041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712210 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.768 local terms energy: -189.606213 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -456.200769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.200769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.493754 (E_RNA) where: Base-Base interactions energy: -289.525 where: short stacking energy: -123.085 Base-Backbone interact. energy: 1.139 local terms energy: -168.107819 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -385.959669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.959669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.428597 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -105.864 Base-Backbone interact. energy: 0.767 local terms energy: -140.047360 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -358.163780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.163780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.706841 (E_RNA) where: Base-Base interactions energy: -215.750 where: short stacking energy: -102.772 Base-Backbone interact. energy: -0.293 local terms energy: -143.663388 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -339.472590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.472590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.808218 (E_RNA) where: Base-Base interactions energy: -200.662 where: short stacking energy: -103.989 Base-Backbone interact. energy: 3.404 local terms energy: -142.549769 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -332.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.120536 (E_RNA) where: Base-Base interactions energy: -201.027 where: short stacking energy: -94.979 Base-Backbone interact. energy: -0.869 local terms energy: -133.225012 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 2.181 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -301.983483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.983483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.505177 (E_RNA) where: Base-Base interactions energy: -166.761 where: short stacking energy: -62.030 Base-Backbone interact. energy: -1.266 local terms energy: -137.478407 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 3.522 (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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -585.884660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.628360 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.483 local terms energy: -179.264321 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 6.744 (S_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: -513.011392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.011392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.430087 (E_RNA) where: Base-Base interactions energy: -318.704 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.456 local terms energy: -197.270266 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -553.791635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.791635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762821 (E_RNA) where: Base-Base interactions energy: -354.697 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.435 local terms energy: -200.631022 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -493.008394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.008394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.806845 (E_RNA) where: Base-Base interactions energy: -306.978 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.143 local terms energy: -187.684970 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -487.229425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.229425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.301922 (E_RNA) where: Base-Base interactions energy: -310.682 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.593 local terms energy: -178.026687 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 2.072 (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: 10 Temperature: 1.150000 Total energy: -421.431382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.431382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.923977 (E_RNA) where: Base-Base interactions energy: -263.605 where: short stacking energy: -113.187 Base-Backbone interact. energy: 0.265 local terms energy: -160.584340 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. 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: -378.891330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.891330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.191833 (E_RNA) where: Base-Base interactions energy: -227.296 where: short stacking energy: -97.415 Base-Backbone interact. energy: 0.124 local terms energy: -152.019987 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -334.774325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.774325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.898627 (E_RNA) where: Base-Base interactions energy: -194.618 where: short stacking energy: -93.498 Base-Backbone interact. energy: -1.161 local terms energy: -142.119338 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -315.793127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.793127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.421403 (E_RNA) where: Base-Base interactions energy: -195.295 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.976 local terms energy: -122.149777 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -283.819959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.819959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.882881 (E_RNA) where: Base-Base interactions energy: -154.365 where: short stacking energy: -70.907 Base-Backbone interact. energy: 0.620 local terms energy: -130.137490 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -590.241180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718319 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.559 local terms energy: -192.772542 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -573.888956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775291 (E_RNA) where: Base-Base interactions energy: -383.989 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.340 local terms energy: -191.445849 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 1.886 (S_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: 11 Temperature: 1.000000 Total energy: -499.333539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.333539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.042855 (E_RNA) where: Base-Base interactions energy: -313.768 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.151 local terms energy: -189.124663 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -507.161151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.074421 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.442 local terms energy: -173.468518 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -510.579854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530387 (E_RNA) where: Base-Base interactions energy: -326.872 where: short stacking energy: -154.895 Base-Backbone interact. energy: 0.840 local terms energy: -186.498004 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -447.923517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.923517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.197567 (E_RNA) where: Base-Base interactions energy: -287.261 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.674 local terms energy: -162.262064 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -371.865580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.865580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.672044 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -96.981 Base-Backbone interact. energy: -1.250 local terms energy: -153.429815 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -321.694891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.694891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.811752 (E_RNA) where: Base-Base interactions energy: -172.825 where: short stacking energy: -86.853 Base-Backbone interact. energy: -1.002 local terms energy: -147.984946 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -271.845151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.845151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.260334 (E_RNA) where: Base-Base interactions energy: -163.075 where: short stacking energy: -80.525 Base-Backbone interact. energy: 0.412 local terms energy: -113.597161 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 4.415 (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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -292.245263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.245263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.072573 (E_RNA) where: Base-Base interactions energy: -171.469 where: short stacking energy: -82.770 Base-Backbone interact. energy: -1.986 local terms energy: -119.617332 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -586.658545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101157 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.587 local terms energy: -195.427951 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 7.443 (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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -584.871052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058098 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -178.815 Base-Backbone interact. energy: 0.252 local terms energy: -205.156030 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -521.545338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.545338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677179 (E_RNA) where: Base-Base interactions energy: -339.636 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.923 local terms energy: -182.117813 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -490.657789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.657789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962235 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.203 local terms energy: -183.106762 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: 1.304 (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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -459.331798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.331798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.754637 (E_RNA) where: Base-Base interactions energy: -278.479 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.771 local terms energy: -182.504362 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -454.826414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.826414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.023542 (E_RNA) where: Base-Base interactions energy: -295.584 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.354 local terms energy: -161.085668 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -390.279191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.279191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.339904 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -115.767 Base-Backbone interact. energy: 0.243 local terms energy: -158.231224 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -29.683 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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -338.407921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.407921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.759439 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -77.863 Base-Backbone interact. energy: 0.398 local terms energy: -149.408116 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -283.766678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.766678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.703977 (E_RNA) where: Base-Base interactions energy: -156.796 where: short stacking energy: -72.412 Base-Backbone interact. energy: 0.232 local terms energy: -128.139766 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.937 (S_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: 12 Temperature: 1.350000 Total energy: -262.945099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.945099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.968667 (E_RNA) where: Base-Base interactions energy: -142.769 where: short stacking energy: -75.208 Base-Backbone interact. energy: -0.682 local terms energy: -125.517198 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -605.704453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.704453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.840150 (E_RNA) where: Base-Base interactions energy: -408.247 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.941 local terms energy: -202.652321 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -584.575647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701474 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.278 local terms energy: -205.153059 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -523.464761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.464761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.149758 (E_RNA) where: Base-Base interactions energy: -329.506 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.509 local terms energy: -195.133930 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 1.685 (S_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: 13 Temperature: 1.050000 Total energy: -513.595912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.729162 (E_RNA) where: Base-Base interactions energy: -330.880 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.685 local terms energy: -184.163936 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -488.042614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.042614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.436404 (E_RNA) where: Base-Base interactions energy: -316.922 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.151 local terms energy: -173.364066 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -468.243816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.243816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.869484 (E_RNA) where: Base-Base interactions energy: -296.313 where: short stacking energy: -127.419 Base-Backbone interact. energy: 2.770 local terms energy: -177.325930 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 2.626 (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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -334.995076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.995076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.198805 (E_RNA) where: Base-Base interactions energy: -210.312 where: short stacking energy: -84.618 Base-Backbone interact. energy: 1.199 local terms energy: -126.085740 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -324.132897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.138891 (E_RNA) where: Base-Base interactions energy: -177.903 where: short stacking energy: -84.826 Base-Backbone interact. energy: -0.895 local terms energy: -145.340413 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -321.335174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.335174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.395685 (E_RNA) where: Base-Base interactions energy: -212.296 where: short stacking energy: -90.298 Base-Backbone interact. energy: -1.278 local terms energy: -107.821690 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -257.772594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.772594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.750169 (E_RNA) where: Base-Base interactions energy: -124.115 where: short stacking energy: -62.885 Base-Backbone interact. energy: 2.934 local terms energy: -138.568482 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 1.978 (S_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: 14 Temperature: 0.900000 Total energy: -594.485776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616674 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.913 local terms energy: -192.045032 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 3.131 (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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -591.604499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826348 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -187.235 Base-Backbone interact. energy: -1.306 local terms energy: -206.576196 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -515.935715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.935715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.968280 (E_RNA) where: Base-Base interactions energy: -327.950 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.864 local terms energy: -190.154025 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -529.932155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.932155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.563867 (E_RNA) where: Base-Base interactions energy: -342.220 where: short stacking energy: -159.309 Base-Backbone interact. energy: 0.391 local terms energy: -189.735576 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -524.520957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.520957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.064881 (E_RNA) where: Base-Base interactions energy: -359.297 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.059 local terms energy: -168.708939 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -444.887596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.887596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.540671 (E_RNA) where: Base-Base interactions energy: -271.746 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.444 local terms energy: -173.350697 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -332.516742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.516742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.247007 (E_RNA) where: Base-Base interactions energy: -199.544 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.382 local terms energy: -134.320633 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -353.305292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.305292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.574246 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -89.232 Base-Backbone interact. energy: 1.575 local terms energy: -137.148698 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -299.147722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.147722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.190689 (E_RNA) where: Base-Base interactions energy: -184.397 where: short stacking energy: -74.848 Base-Backbone interact. energy: -0.078 local terms energy: -114.716172 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -2.897 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: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -253.905268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.905268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.027162 (E_RNA) where: Base-Base interactions energy: -134.946 where: short stacking energy: -58.898 Base-Backbone interact. energy: -0.188 local terms energy: -118.892804 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -616.328762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.328762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.036205 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.351 local terms energy: -204.630997 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -595.741476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.655284 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.162 local terms energy: -203.654477 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 2.914 (S_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: 15 Temperature: 1.000000 Total energy: -522.713635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.713635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882254 (E_RNA) where: Base-Base interactions energy: -335.195 where: short stacking energy: -169.761 Base-Backbone interact. energy: 1.275 local terms energy: -190.961923 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -527.857043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.857043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814268 (E_RNA) where: Base-Base interactions energy: -338.229 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.394 local terms energy: -193.191285 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -502.456419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.456419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.508611 (E_RNA) where: Base-Base interactions energy: -324.658 where: short stacking energy: -143.037 Base-Backbone interact. energy: -0.064 local terms energy: -180.786668 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 3.052 (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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -421.221466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.221466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.554448 (E_RNA) where: Base-Base interactions energy: -259.580 where: short stacking energy: -133.679 Base-Backbone interact. energy: 5.036 local terms energy: -167.009824 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -340.010836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.010836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.794413 (E_RNA) where: Base-Base interactions energy: -183.102 where: short stacking energy: -90.644 Base-Backbone interact. energy: 0.667 local terms energy: -162.359144 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -327.008437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.008437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.314425 (E_RNA) where: Base-Base interactions energy: -186.689 where: short stacking energy: -86.408 Base-Backbone interact. energy: -1.196 local terms energy: -139.429882 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -300.009838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.009838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.108782 (E_RNA) where: Base-Base interactions energy: -174.012 where: short stacking energy: -71.386 Base-Backbone interact. energy: -1.566 local terms energy: -124.531282 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: 0.831 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: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -246.218090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.218090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.383736 (E_RNA) where: Base-Base interactions energy: -139.122 where: short stacking energy: -70.479 Base-Backbone interact. energy: 0.397 local terms energy: -112.659643 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -601.626427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.735223 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -177.386 Base-Backbone interact. energy: -0.623 local terms energy: -211.112635 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 5.109 (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: 16 Temperature: 0.950000 Total energy: -600.437752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718978 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -174.421 Base-Backbone interact. energy: 2.998 local terms energy: -208.113813 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -555.223785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154179 (E_RNA) where: Base-Base interactions energy: -357.645 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.670 local terms energy: -198.838700 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 1.930 (S_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: 16 Temperature: 1.050000 Total energy: -487.823706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.823706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.760409 (E_RNA) where: Base-Base interactions energy: -306.330 where: short stacking energy: -149.452 Base-Backbone interact. energy: -1.362 local terms energy: -183.068323 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -532.772113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.772113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.433692 (E_RNA) where: Base-Base interactions energy: -355.655 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.666 local terms energy: -178.113492 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -457.904732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.904732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.954726 (E_RNA) where: Base-Base interactions energy: -298.361 where: short stacking energy: -133.159 Base-Backbone interact. energy: 1.000 local terms energy: -160.593647 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -34.321 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -368.570838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.570838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697711 (E_RNA) where: Base-Base interactions energy: -219.158 where: short stacking energy: -87.388 Base-Backbone interact. energy: -1.435 local terms energy: -148.104904 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -366.232700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.232700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.873510 (E_RNA) where: Base-Base interactions energy: -220.198 where: short stacking energy: -99.157 Base-Backbone interact. energy: -1.500 local terms energy: -146.175817 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -305.208684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.208684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.224541 (E_RNA) where: Base-Base interactions energy: -177.007 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.564 local terms energy: -127.654092 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -3.330 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -254.330364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.330364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.514789 (E_RNA) where: Base-Base interactions energy: -124.632 where: short stacking energy: -60.892 Base-Backbone interact. energy: -0.599 local terms energy: -129.283472 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -621.304601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.304601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.638280 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -180.309 Base-Backbone interact. energy: -1.526 local terms energy: -208.661888 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 5.334 (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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -593.328156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.685857 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.157 local terms energy: -207.816650 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 2.358 (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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -531.065436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.323841 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.361 local terms energy: -180.754553 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 3.258 (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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -492.307828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.307828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.637052 (E_RNA) where: Base-Base interactions energy: -322.803 where: short stacking energy: -154.857 Base-Backbone interact. energy: 0.004 local terms energy: -173.838120 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 4.329 (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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -525.522150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.522150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.462468 (E_RNA) where: Base-Base interactions energy: -349.161 where: short stacking energy: -144.201 Base-Backbone interact. energy: -1.015 local terms energy: -178.287198 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -426.365209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.365209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.653975 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -126.438 Base-Backbone interact. energy: -0.875 local terms energy: -165.254256 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -31.842 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -355.237920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.237920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.754652 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -92.364 Base-Backbone interact. energy: 0.435 local terms energy: -144.904895 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -372.373658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.373658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.262424 (E_RNA) where: Base-Base interactions energy: -236.789 where: short stacking energy: -109.721 Base-Backbone interact. energy: -0.977 local terms energy: -137.496990 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -317.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.860927 (E_RNA) where: Base-Base interactions energy: -181.253 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.852 local terms energy: -135.755904 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -19.317 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -302.621701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.621701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.034256 (E_RNA) where: Base-Base interactions energy: -162.373 where: short stacking energy: -81.524 Base-Backbone interact. energy: 1.513 local terms energy: -144.174187 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 2.413 (S_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: 18 Temperature: 0.900000 Total energy: -632.193049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.193049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.706897 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -198.214 Base-Backbone interact. energy: -0.377 local terms energy: -201.590713 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -602.987387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.987387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.729446 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -179.748 Base-Backbone interact. energy: -0.424 local terms energy: -213.082711 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -536.983748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392783 (E_RNA) where: Base-Base interactions energy: -331.191 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.557 local terms energy: -210.643843 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -533.504490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206288 (E_RNA) where: Base-Base interactions energy: -325.893 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.555 local terms energy: -210.758836 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -539.446563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364073 (E_RNA) where: Base-Base interactions energy: -365.963 where: short stacking energy: -173.374 Base-Backbone interact. energy: -1.766 local terms energy: -174.635371 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -367.641625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.641625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.941564 (E_RNA) where: Base-Base interactions energy: -211.876 where: short stacking energy: -102.997 Base-Backbone interact. energy: -1.299 local terms energy: -154.766346 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -366.154365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.154365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.871227 (E_RNA) where: Base-Base interactions energy: -216.508 where: short stacking energy: -99.285 Base-Backbone interact. energy: 0.152 local terms energy: -151.515214 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -341.925283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.925283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.781829 (E_RNA) where: Base-Base interactions energy: -206.693 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.389 local terms energy: -136.700029 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -336.408217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.408217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.208531 (E_RNA) where: Base-Base interactions energy: -207.740 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.898 local terms energy: -128.571261 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -260.212451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.212451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.141517 (E_RNA) where: Base-Base interactions energy: -130.204 where: short stacking energy: -57.126 Base-Backbone interact. energy: -0.743 local terms energy: -133.194621 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -644.171608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.171608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.854641 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -206.102 Base-Backbone interact. energy: -0.881 local terms energy: -228.339394 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -621.703878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.703878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.073980 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -187.864 Base-Backbone interact. energy: -0.617 local terms energy: -210.710931 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -60.201 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -535.097170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.060620 (E_RNA) where: Base-Base interactions energy: -348.509 where: short stacking energy: -163.700 Base-Backbone interact. energy: -1.016 local terms energy: -190.535101 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -535.362974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.362974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721813 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.050 local terms energy: -192.108240 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -523.375862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.384970 (E_RNA) where: Base-Base interactions energy: -353.699 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.765 local terms energy: -170.920614 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -406.489864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.489864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.902869 (E_RNA) where: Base-Base interactions energy: -252.634 where: short stacking energy: -110.252 Base-Backbone interact. energy: -0.287 local terms energy: -153.982054 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -365.637291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.637291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.675478 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -90.427 Base-Backbone interact. energy: 0.203 local terms energy: -127.039615 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -370.512930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.512930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.906362 (E_RNA) where: Base-Base interactions energy: -231.715 where: short stacking energy: -105.123 Base-Backbone interact. energy: -0.475 local terms energy: -139.716266 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -307.779407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.779407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.491935 (E_RNA) where: Base-Base interactions energy: -177.368 where: short stacking energy: -77.008 Base-Backbone interact. energy: -0.177 local terms energy: -132.947474 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -265.956743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.956743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.725598 (E_RNA) where: Base-Base interactions energy: -153.743 where: short stacking energy: -72.759 Base-Backbone interact. energy: -0.697 local terms energy: -113.285292 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 1.769 (S_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: 20 Temperature: 0.900000 Total energy: -649.116220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.116220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.233279 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -205.675 Base-Backbone interact. energy: -0.423 local terms energy: -228.752984 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -610.163058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.135243 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -184.957 Base-Backbone interact. energy: 3.061 local terms energy: -209.364990 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 5.972 (S_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: 20 Temperature: 1.000000 Total energy: -563.625172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.091792 (E_RNA) where: Base-Base interactions energy: -361.110 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.240 local terms energy: -204.742157 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 2.467 (S_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: 20 Temperature: 1.050000 Total energy: -506.235946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.235946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.507621 (E_RNA) where: Base-Base interactions energy: -324.272 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.488 local terms energy: -187.747938 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 6.272 (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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -530.476555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.476555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.463897 (E_RNA) where: Base-Base interactions energy: -366.036 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.053 local terms energy: -167.375451 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -413.082772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.082772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.522347 (E_RNA) where: Base-Base interactions energy: -233.660 where: short stacking energy: -113.795 Base-Backbone interact. energy: -0.690 local terms energy: -180.172127 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -420.804351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.804351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.754626 (E_RNA) where: Base-Base interactions energy: -263.328 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.077 local terms energy: -159.349191 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -340.143941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.938391 (E_RNA) where: Base-Base interactions energy: -213.340 where: short stacking energy: -84.318 Base-Backbone interact. energy: 1.714 local terms energy: -130.311882 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 1.794 (S_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: 20 Temperature: 1.300000 Total energy: -307.470809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.470809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.732057 (E_RNA) where: Base-Base interactions energy: -165.344 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.298 local terms energy: -143.090788 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -321.846565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.654012 (E_RNA) where: Base-Base interactions energy: -184.350 where: short stacking energy: -83.867 Base-Backbone interact. energy: 0.255 local terms energy: -139.559344 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -637.743022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.743022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.523281 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -196.244 Base-Backbone interact. energy: -0.106 local terms energy: -235.869933 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -64.373 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -623.467881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.467881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.032935 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -189.688 Base-Backbone interact. energy: -0.254 local terms energy: -210.261447 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -550.378257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904575 (E_RNA) where: Base-Base interactions energy: -362.632 where: short stacking energy: -162.244 Base-Backbone interact. energy: -1.614 local terms energy: -189.658193 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 3.526 (S_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: 21 Temperature: 1.050000 Total energy: -508.739048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.739048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.287474 (E_RNA) where: Base-Base interactions energy: -324.944 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.073 local terms energy: -188.271012 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -540.955371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493299 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -150.165 Base-Backbone interact. energy: -1.733 local terms energy: -175.232645 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -401.759617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.759617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.002885 (E_RNA) where: Base-Base interactions energy: -241.659 where: short stacking energy: -111.679 Base-Backbone interact. energy: 3.329 local terms energy: -164.672984 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -370.838301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.838301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.929843 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.182 local terms energy: -150.743523 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 2.092 (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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -348.295564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.295564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.432903 (E_RNA) where: Base-Base interactions energy: -215.435 where: short stacking energy: -104.350 Base-Backbone interact. energy: -0.334 local terms energy: -132.663473 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -17.564 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: 21 Temperature: 1.300000 Total energy: -297.550448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.550448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.607847 (E_RNA) where: Base-Base interactions energy: -149.881 where: short stacking energy: -76.818 Base-Backbone interact. energy: -1.093 local terms energy: -146.633641 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -9.599 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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -331.590986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.590986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.361569 (E_RNA) where: Base-Base interactions energy: -198.191 where: short stacking energy: -103.317 Base-Backbone interact. energy: 0.931 local terms energy: -136.101479 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -637.345632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.345632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.487129 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -196.965 Base-Backbone interact. energy: -0.480 local terms energy: -221.226650 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -63.742 Dist. restrs. and SS energy: 5.141 (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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -636.255518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.255518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.924649 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -194.111 Base-Backbone interact. energy: 0.258 local terms energy: -205.854013 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 5.669 (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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -559.520973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.816554 (E_RNA) where: Base-Base interactions energy: -366.291 where: short stacking energy: -176.780 Base-Backbone interact. energy: -1.332 local terms energy: -194.192951 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -535.760898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.760898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207338 (E_RNA) where: Base-Base interactions energy: -341.422 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.543 local terms energy: -195.241921 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -554.973972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.973972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306479 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -152.804 Base-Backbone interact. energy: -1.523 local terms energy: -180.924149 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -409.443099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.443099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.227243 (E_RNA) where: Base-Base interactions energy: -248.173 where: short stacking energy: -113.033 Base-Backbone interact. energy: -0.860 local terms energy: -163.194058 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -354.394617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.394617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.469904 (E_RNA) where: Base-Base interactions energy: -208.535 where: short stacking energy: -84.759 Base-Backbone interact. energy: 1.594 local terms energy: -150.529113 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 3.075 (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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -376.974904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.974904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.388089 (E_RNA) where: Base-Base interactions energy: -229.117 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.207 local terms energy: -149.064274 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 1.413 (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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -343.398034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.398034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.586848 (E_RNA) where: Base-Base interactions energy: -201.568 where: short stacking energy: -93.525 Base-Backbone interact. energy: -1.382 local terms energy: -141.637060 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -261.912536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.295711 (E_RNA) where: Base-Base interactions energy: -133.845 where: short stacking energy: -63.687 Base-Backbone interact. energy: -0.079 local terms energy: -128.371936 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -640.375055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.375055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.701020 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -191.303 Base-Backbone interact. energy: -0.826 local terms energy: -224.173790 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -631.879863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.879863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.794579 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -188.119 Base-Backbone interact. energy: -0.668 local terms energy: -215.228251 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -559.139103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551881 (E_RNA) where: Base-Base interactions energy: -366.028 where: short stacking energy: -175.666 Base-Backbone interact. energy: -2.191 local terms energy: -194.333052 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -558.553834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306470 (E_RNA) where: Base-Base interactions energy: -369.401 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.852 local terms energy: -189.053170 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -41.984 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -511.889836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.398132 (E_RNA) where: Base-Base interactions energy: -333.159 where: short stacking energy: -143.385 Base-Backbone interact. energy: -1.070 local terms energy: -180.168489 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -459.140750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.140750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.929916 (E_RNA) where: Base-Base interactions energy: -301.496 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.369 local terms energy: -160.065362 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -431.924965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.924965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.308414 (E_RNA) where: Base-Base interactions energy: -265.644 where: short stacking energy: -110.487 Base-Backbone interact. energy: -0.062 local terms energy: -167.602004 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -345.072154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.072154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.111858 (E_RNA) where: Base-Base interactions energy: -212.454 where: short stacking energy: -93.484 Base-Backbone interact. energy: -0.495 local terms energy: -132.162206 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -11.445 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: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -312.776441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.776441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.103194 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.468 local terms energy: -138.050855 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -13.862 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -258.495973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.495973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.920324 (E_RNA) where: Base-Base interactions energy: -143.498 where: short stacking energy: -61.414 Base-Backbone interact. energy: 2.380 local terms energy: -117.801723 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: 2.128 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -643.817360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.817360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.203098 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -198.246 Base-Backbone interact. energy: -0.532 local terms energy: -210.829554 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -631.931488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.931488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.447101 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -196.493 Base-Backbone interact. energy: -0.455 local terms energy: -214.480674 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -581.005431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370382 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -165.688 Base-Backbone interact. energy: 0.429 local terms energy: -186.259333 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -529.816096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.816096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.909760 (E_RNA) where: Base-Base interactions energy: -349.707 where: short stacking energy: -142.571 Base-Backbone interact. energy: 0.291 local terms energy: -182.493939 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 2.094 (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: 24 Temperature: 1.100000 Total energy: -517.497051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.497051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600472 (E_RNA) where: Base-Base interactions energy: -334.510 where: short stacking energy: -142.490 Base-Backbone interact. energy: -1.290 local terms energy: -183.801416 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -458.217858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.217858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049159 (E_RNA) where: Base-Base interactions energy: -291.923 where: short stacking energy: -119.890 Base-Backbone interact. energy: 0.592 local terms energy: -169.718532 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -427.543732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.543732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.346427 (E_RNA) where: Base-Base interactions energy: -273.019 where: short stacking energy: -113.246 Base-Backbone interact. energy: -1.120 local terms energy: -155.207733 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 1.803 (S_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: 24 Temperature: 1.250000 Total energy: -385.452369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.452369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.898140 (E_RNA) where: Base-Base interactions energy: -239.886 where: short stacking energy: -110.063 Base-Backbone interact. energy: 3.405 local terms energy: -150.417360 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -299.889358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.889358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.012719 (E_RNA) where: Base-Base interactions energy: -181.364 where: short stacking energy: -72.418 Base-Backbone interact. energy: 3.994 local terms energy: -124.642249 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -257.819056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.819056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.010340 (E_RNA) where: Base-Base interactions energy: -165.142 where: short stacking energy: -76.817 Base-Backbone interact. energy: -0.465 local terms energy: -96.403892 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: 3.821 Dist. restrs. and SS energy: 4.191 (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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -643.489511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.489511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.360847 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -198.353 Base-Backbone interact. energy: -1.363 local terms energy: -225.362072 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -639.802724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.802724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.028950 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -202.069 Base-Backbone interact. energy: 0.059 local terms energy: -224.984161 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -62.727 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -598.768201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799398 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -169.807 Base-Backbone interact. energy: 0.165 local terms energy: -201.544941 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -557.569527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820221 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.605 local terms energy: -193.091216 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -503.522101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.522101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.948651 (E_RNA) where: Base-Base interactions energy: -313.575 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.520 local terms energy: -191.853981 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 2.427 (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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -413.370453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.370453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.157306 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -109.864 Base-Backbone interact. energy: -0.483 local terms energy: -155.325439 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -430.763392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.763392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.130733 (E_RNA) where: Base-Base interactions energy: -275.175 where: short stacking energy: -113.412 Base-Backbone interact. energy: 0.233 local terms energy: -158.188292 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -367.879460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.879460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.650994 (E_RNA) where: Base-Base interactions energy: -226.448 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.588 local terms energy: -142.615290 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -15.536 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -332.902002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.902002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.143577 (E_RNA) where: Base-Base interactions energy: -198.445 where: short stacking energy: -94.783 Base-Backbone interact. energy: -1.291 local terms energy: -135.407491 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 2.242 (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: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -252.319075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.319075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.197166 (E_RNA) where: Base-Base interactions energy: -139.696 where: short stacking energy: -55.271 Base-Backbone interact. energy: 2.513 local terms energy: -117.014523 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -659.185710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.185710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.672355 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -202.142 Base-Backbone interact. energy: -0.096 local terms energy: -237.085777 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 4.487 (S_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: 26 Temperature: 0.950000 Total energy: -616.345849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.345849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.271118 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -178.645 Base-Backbone interact. energy: -0.007 local terms energy: -215.235159 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -608.297763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.297763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.271645 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -166.448 Base-Backbone interact. energy: -1.964 local terms energy: -197.241300 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -532.238955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.238955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.505086 (E_RNA) where: Base-Base interactions energy: -344.553 where: short stacking energy: -159.038 Base-Backbone interact. energy: 1.520 local terms energy: -194.472301 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -541.439314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.439314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461973 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -163.701 Base-Backbone interact. energy: -1.549 local terms energy: -188.762162 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -440.213252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.213252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.655951 (E_RNA) where: Base-Base interactions energy: -266.550 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.899 local terms energy: -176.206500 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -375.322860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.322860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.705829 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.963 local terms energy: -144.114425 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -366.924296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.924296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.153673 (E_RNA) where: Base-Base interactions energy: -222.514 where: short stacking energy: -97.728 Base-Backbone interact. energy: -1.755 local terms energy: -144.885341 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -269.149564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.149564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.137909 (E_RNA) where: Base-Base interactions energy: -127.271 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.763 local terms energy: -143.103893 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -286.448260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.448260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.186008 (E_RNA) where: Base-Base interactions energy: -174.021 where: short stacking energy: -64.648 Base-Backbone interact. energy: -0.214 local terms energy: -117.951076 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -662.260475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.260475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.295559 (E_RNA) where: Base-Base interactions energy: -423.161 where: short stacking energy: -202.505 Base-Backbone interact. energy: 0.565 local terms energy: -244.700010 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -73.137 Dist. restrs. and SS energy: 5.035 (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: 27 Temperature: 0.950000 Total energy: -612.993047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.993047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.494107 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -169.775 Base-Backbone interact. energy: -1.412 local terms energy: -203.774745 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -622.922496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.922496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.840467 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -196.865 Base-Backbone interact. energy: -0.053 local terms energy: -205.720230 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 6.918 (S_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: 27 Temperature: 1.050000 Total energy: -567.455690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.524096 (E_RNA) where: Base-Base interactions energy: -356.136 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.621 local terms energy: -212.766700 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -515.668744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.668744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629951 (E_RNA) where: Base-Base interactions energy: -321.376 where: short stacking energy: -141.636 Base-Backbone interact. energy: -1.050 local terms energy: -197.204236 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -457.140986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.140986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.359599 (E_RNA) where: Base-Base interactions energy: -290.242 where: short stacking energy: -135.406 Base-Backbone interact. energy: 0.567 local terms energy: -168.684695 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -391.694839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.694839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.312183 (E_RNA) where: Base-Base interactions energy: -238.016 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.415 local terms energy: -154.881028 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -362.789756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.789756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.520566 (E_RNA) where: Base-Base interactions energy: -215.267 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.044 local terms energy: -149.209429 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 1.731 (S_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: -265.446179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.692944 (E_RNA) where: Base-Base interactions energy: -153.028 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.628 local terms energy: -121.036662 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 9.247 (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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -292.460928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.460928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.381674 (E_RNA) where: Base-Base interactions energy: -166.696 where: short stacking energy: -61.634 Base-Backbone interact. energy: 3.016 local terms energy: -130.701367 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -641.017625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.017625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.311475 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -202.414 Base-Backbone interact. energy: -0.741 local terms energy: -221.017814 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -607.071076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.071076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243596 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -159.989 Base-Backbone interact. energy: 0.594 local terms energy: -203.324872 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -607.204274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.204274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.830914 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -189.126 Base-Backbone interact. energy: -0.077 local terms energy: -206.377485 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -61.991 Dist. restrs. and SS energy: 5.627 (S_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: 28 Temperature: 1.050000 Total energy: -597.607644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923051 (E_RNA) where: Base-Base interactions energy: -399.513 where: short stacking energy: -194.015 Base-Backbone interact. energy: -0.348 local terms energy: -200.062528 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 2.315 (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: 28 Temperature: 1.100000 Total energy: -522.822812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.822812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048053 (E_RNA) where: Base-Base interactions energy: -350.510 where: short stacking energy: -151.838 Base-Backbone interact. energy: 0.456 local terms energy: -176.994237 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -446.628580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.628580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.189736 (E_RNA) where: Base-Base interactions energy: -296.006 where: short stacking energy: -126.519 Base-Backbone interact. energy: -0.112 local terms energy: -152.071066 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -417.639863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.639863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.659130 (E_RNA) where: Base-Base interactions energy: -249.388 where: short stacking energy: -111.429 Base-Backbone interact. energy: -0.908 local terms energy: -169.363710 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -339.419696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.419696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.249219 (E_RNA) where: Base-Base interactions energy: -210.504 where: short stacking energy: -95.468 Base-Backbone interact. energy: 0.389 local terms energy: -132.133765 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -309.003288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.003288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.556369 (E_RNA) where: Base-Base interactions energy: -174.881 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.548 local terms energy: -135.128075 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -313.774181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.464679 (E_RNA) where: Base-Base interactions energy: -203.985 where: short stacking energy: -84.734 Base-Backbone interact. energy: -0.532 local terms energy: -116.948304 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -652.317518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.317518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.039011 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -205.235 Base-Backbone interact. energy: 0.532 local terms energy: -220.838360 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: 6.721 (S_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: 29 Temperature: 0.950000 Total energy: -616.429179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.429179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.925566 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -185.651 Base-Backbone interact. energy: -1.040 local terms energy: -206.752763 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 5.496 (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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -601.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873153 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.022 local terms energy: -200.093861 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -587.095743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.905154 (E_RNA) where: Base-Base interactions energy: -392.212 where: short stacking energy: -172.209 Base-Backbone interact. energy: -0.347 local terms energy: -196.345585 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -507.208878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.208878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.471044 (E_RNA) where: Base-Base interactions energy: -322.806 where: short stacking energy: -149.025 Base-Backbone interact. energy: 1.149 local terms energy: -187.813929 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -436.457590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.457590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.523291 (E_RNA) where: Base-Base interactions energy: -278.010 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.580 local terms energy: -158.933062 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -450.132013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.132013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.169437 (E_RNA) where: Base-Base interactions energy: -291.765 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.423 local terms energy: -159.980907 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -332.800327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.800327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.301263 (E_RNA) where: Base-Base interactions energy: -201.048 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.625 local terms energy: -132.628105 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -301.936650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.936650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.199662 (E_RNA) where: Base-Base interactions energy: -173.828 where: short stacking energy: -84.475 Base-Backbone interact. energy: 5.559 local terms energy: -133.930955 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -302.967886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.967886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.971158 (E_RNA) where: Base-Base interactions energy: -188.188 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.816 local terms energy: -115.966702 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -628.029311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.029311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.766304 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -187.082 Base-Backbone interact. energy: -0.446 local terms energy: -210.050419 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -638.945481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.945481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.984641 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.318 local terms energy: -232.249765 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 5.039 (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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -610.311656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331997 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.182 local terms energy: -214.000075 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -578.483120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.483120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083002 (E_RNA) where: Base-Base interactions energy: -388.318 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.551 local terms energy: -192.213429 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -532.574603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.574603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364271 (E_RNA) where: Base-Base interactions energy: -334.045 where: short stacking energy: -152.592 Base-Backbone interact. energy: 2.213 local terms energy: -201.532290 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -49.321 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -437.825962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.825962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.507210 (E_RNA) where: Base-Base interactions energy: -282.477 where: short stacking energy: -113.335 Base-Backbone interact. energy: -1.042 local terms energy: -154.987535 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -25.259 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -450.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.156491 (E_RNA) where: Base-Base interactions energy: -306.927 where: short stacking energy: -137.729 Base-Backbone interact. energy: 0.011 local terms energy: -145.239622 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -330.167209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.167209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.730533 (E_RNA) where: Base-Base interactions energy: -199.869 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.705 local terms energy: -131.156447 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -312.621149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.621149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.548134 (E_RNA) where: Base-Base interactions energy: -186.778 where: short stacking energy: -95.593 Base-Backbone interact. energy: 0.208 local terms energy: -126.977875 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.927 (S_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: 30 Temperature: 1.350000 Total energy: -255.567499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.567499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.189572 (E_RNA) where: Base-Base interactions energy: -139.612 where: short stacking energy: -69.875 Base-Backbone interact. energy: 0.635 local terms energy: -122.212706 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -639.041024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.041024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.850872 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -189.747 Base-Backbone interact. energy: -0.488 local terms energy: -213.593512 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 4.810 (S_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: 31 Temperature: 0.950000 Total energy: -612.567962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.567962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.392225 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -192.318 Base-Backbone interact. energy: -0.147 local terms energy: -212.855340 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -618.226769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.226769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.920784 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -190.956 Base-Backbone interact. energy: -0.121 local terms energy: -207.849824 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -598.203801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897943 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.046 local terms energy: -195.541385 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -53.336 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -518.020508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.543672 (E_RNA) where: Base-Base interactions energy: -340.701 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.673 local terms energy: -179.169962 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -435.525086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.525086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.598417 (E_RNA) where: Base-Base interactions energy: -270.100 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.267 local terms energy: -168.232072 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -406.535648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.535648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.368723 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.305 local terms energy: -151.301341 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -325.054502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.054502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237863 (E_RNA) where: Base-Base interactions energy: -197.750 where: short stacking energy: -88.642 Base-Backbone interact. energy: 1.724 local terms energy: -130.211654 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -348.636781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.636781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.053867 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.553 local terms energy: -140.997965 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 1.417 (S_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: 31 Temperature: 1.350000 Total energy: -257.084545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.084545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.725874 (E_RNA) where: Base-Base interactions energy: -133.654 where: short stacking energy: -67.671 Base-Backbone interact. energy: 1.260 local terms energy: -125.332191 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -14.578 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: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -634.361841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.361841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.380931 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -199.023 Base-Backbone interact. energy: -0.158 local terms energy: -209.803081 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -620.760019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.760019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.537939 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -190.816 Base-Backbone interact. energy: -1.759 local terms energy: -209.558765 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -586.419867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797683 (E_RNA) where: Base-Base interactions energy: -383.570 where: short stacking energy: -177.253 Base-Backbone interact. energy: 0.246 local terms energy: -204.473335 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -598.270188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165816 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -180.755 Base-Backbone interact. energy: -0.044 local terms energy: -199.913404 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. 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: -520.743583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.889769 (E_RNA) where: Base-Base interactions energy: -320.441 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.870 local terms energy: -200.577955 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -45.617 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -429.408460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.408460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.855204 (E_RNA) where: Base-Base interactions energy: -280.677 where: short stacking energy: -134.558 Base-Backbone interact. energy: 1.178 local terms energy: -151.356271 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -405.896839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.896839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.870775 (E_RNA) where: Base-Base interactions energy: -252.561 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.093 local terms energy: -155.217560 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -344.280222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.280222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.866285 (E_RNA) where: Base-Base interactions energy: -207.198 where: short stacking energy: -99.221 Base-Backbone interact. energy: 0.097 local terms energy: -139.765594 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -349.304707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.304707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.520186 (E_RNA) where: Base-Base interactions energy: -222.582 where: short stacking energy: -98.369 Base-Backbone interact. energy: -0.340 local terms energy: -128.598235 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 2.215 (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: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -276.255415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.255415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.968888 (E_RNA) where: Base-Base interactions energy: -154.637 where: short stacking energy: -78.274 Base-Backbone interact. energy: 4.858 local terms energy: -129.190201 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -645.174550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.174550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.674965 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -203.865 Base-Backbone interact. energy: -0.248 local terms energy: -221.489669 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -66.727 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -616.750463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.750463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.484758 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -180.368 Base-Backbone interact. energy: -1.083 local terms energy: -205.833506 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -606.099755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.099755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.525540 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -178.707 Base-Backbone interact. energy: 0.605 local terms energy: -207.598364 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 2.426 (S_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: 33 Temperature: 1.050000 Total energy: -602.958982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594136 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -198.646 Base-Backbone interact. energy: -0.314 local terms energy: -204.796650 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -524.999849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.999849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.843481 (E_RNA) where: Base-Base interactions energy: -317.148 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.375 local terms energy: -210.321015 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -444.643509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.952317 (E_RNA) where: Base-Base interactions energy: -275.522 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.148 local terms energy: -171.282204 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -451.971897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.971897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.235584 (E_RNA) where: Base-Base interactions energy: -286.109 where: short stacking energy: -144.124 Base-Backbone interact. energy: -1.140 local terms energy: -165.986393 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -31.101 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: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -319.570904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.570904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.595565 (E_RNA) where: Base-Base interactions energy: -198.816 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.821 local terms energy: -121.958529 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 2.025 (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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -364.711164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.711164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.364668 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.539 local terms energy: -133.238415 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 1.654 (S_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: 33 Temperature: 1.350000 Total energy: -241.517628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.517628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.870643 (E_RNA) where: Base-Base interactions energy: -123.509 where: short stacking energy: -59.142 Base-Backbone interact. energy: -1.406 local terms energy: -124.955525 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 8.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -660.165195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.165195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.067731 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -203.514 Base-Backbone interact. energy: -0.332 local terms energy: -228.419873 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: 1.903 (S_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: 34 Temperature: 0.950000 Total energy: -624.548211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.548211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.780263 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -184.542 Base-Backbone interact. energy: -0.820 local terms energy: -216.763036 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 4.232 (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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -609.953905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.376922 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -188.164 Base-Backbone interact. energy: -0.789 local terms energy: -198.915763 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 5.423 (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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -609.325200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.782961 (E_RNA) where: Base-Base interactions energy: -403.068 where: short stacking energy: -166.025 Base-Backbone interact. energy: -1.052 local terms energy: -207.663310 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 2.458 (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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -488.654324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.654324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663287 (E_RNA) where: Base-Base interactions energy: -306.703 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.096 local terms energy: -182.864406 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -449.453995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.453995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.467101 (E_RNA) where: Base-Base interactions energy: -284.652 where: short stacking energy: -133.354 Base-Backbone interact. energy: 0.753 local terms energy: -168.568271 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 3.013 (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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -421.329763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.329763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.180386 (E_RNA) where: Base-Base interactions energy: -266.626 where: short stacking energy: -123.799 Base-Backbone interact. energy: 1.369 local terms energy: -156.924252 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -24.748 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: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -365.782087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.782087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.254152 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -82.272 Base-Backbone interact. energy: 0.241 local terms energy: -130.008649 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 1.472 (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: 34 Temperature: 1.300000 Total energy: -318.878518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.878518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.872368 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -85.984 Base-Backbone interact. energy: 4.124 local terms energy: -114.646414 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -296.550055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.550055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.144943 (E_RNA) where: Base-Base interactions energy: -156.851 where: short stacking energy: -87.703 Base-Backbone interact. energy: -1.345 local terms energy: -143.948374 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -654.398628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.398628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.408980 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -208.754 Base-Backbone interact. energy: -0.106 local terms energy: -233.670633 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -66.745 Dist. restrs. and SS energy: 4.010 (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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -639.911136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.911136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.133090 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -189.294 Base-Backbone interact. energy: -0.133 local terms energy: -234.886335 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: 4.222 (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: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -607.656706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.656706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294426 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -180.874 Base-Backbone interact. energy: 0.705 local terms energy: -202.789299 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -597.717508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.717508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486465 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -188.635 Base-Backbone interact. energy: 0.096 local terms energy: -199.964643 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -500.960778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.960778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137808 (E_RNA) where: Base-Base interactions energy: -320.146 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.155 local terms energy: -181.837272 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -470.610439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.610439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.955503 (E_RNA) where: Base-Base interactions energy: -305.856 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.695 local terms energy: -165.404805 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -405.386716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.386716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.780308 (E_RNA) where: Base-Base interactions energy: -246.470 where: short stacking energy: -110.453 Base-Backbone interact. energy: -1.146 local terms energy: -161.164698 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -345.913555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.913555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.568496 (E_RNA) where: Base-Base interactions energy: -214.821 where: short stacking energy: -99.497 Base-Backbone interact. energy: 0.468 local terms energy: -133.215132 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -318.126526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.126526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.551813 (E_RNA) where: Base-Base interactions energy: -202.955 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.426 local terms energy: -117.170707 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 2.425 (S_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: 35 Temperature: 1.350000 Total energy: -253.320192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.320192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.874521 (E_RNA) where: Base-Base interactions energy: -137.094 where: short stacking energy: -78.116 Base-Backbone interact. energy: 1.351 local terms energy: -121.131401 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 3.554 (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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -645.864875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.864875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.573412 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -200.726 Base-Backbone interact. energy: 0.521 local terms energy: -224.083980 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -631.579976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.579976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.241315 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -192.219 Base-Backbone interact. energy: -0.915 local terms energy: -204.937881 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -606.161290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.525249 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -186.264 Base-Backbone interact. energy: -0.581 local terms energy: -206.877220 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -583.553797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032026 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.320 local terms energy: -202.446861 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -529.487629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.770069 (E_RNA) where: Base-Base interactions energy: -338.672 where: short stacking energy: -157.670 Base-Backbone interact. energy: -1.417 local terms energy: -194.681419 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -468.514307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.514307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.257944 (E_RNA) where: Base-Base interactions energy: -300.879 where: short stacking energy: -113.544 Base-Backbone interact. energy: -1.662 local terms energy: -167.717080 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 1.744 (S_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: 36 Temperature: 1.200000 Total energy: -432.962924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.962924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.405361 (E_RNA) where: Base-Base interactions energy: -266.388 where: short stacking energy: -127.020 Base-Backbone interact. energy: 0.272 local terms energy: -169.289521 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -364.559973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.559973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.335470 (E_RNA) where: Base-Base interactions energy: -219.827 where: short stacking energy: -110.391 Base-Backbone interact. energy: 1.198 local terms energy: -146.706375 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -320.714692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.714692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.692536 (E_RNA) where: Base-Base interactions energy: -198.163 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.507 local terms energy: -123.021864 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.978 (S_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: 36 Temperature: 1.350000 Total energy: -262.505268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.505268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.277261 (E_RNA) where: Base-Base interactions energy: -136.918 where: short stacking energy: -67.955 Base-Backbone interact. energy: -0.491 local terms energy: -129.868401 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 4.772 (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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -643.257288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.257288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.305966 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -193.458 Base-Backbone interact. energy: -0.053 local terms energy: -221.244335 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -64.475 Dist. restrs. and SS energy: 5.049 (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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -627.867224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.867224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.471012 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -187.625 Base-Backbone interact. energy: -0.839 local terms energy: -218.949387 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -632.340175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.340175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.838570 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -200.092 Base-Backbone interact. energy: -0.090 local terms energy: -199.264162 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -563.833333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.833333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561090 (E_RNA) where: Base-Base interactions energy: -366.727 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.032 local terms energy: -199.801264 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -47.886 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -587.725521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244866 (E_RNA) where: Base-Base interactions energy: -398.518 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.622 local terms energy: -194.104720 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -55.428 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -508.154458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.154458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.085385 (E_RNA) where: Base-Base interactions energy: -343.485 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.496 local terms energy: -165.104246 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -409.524673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.524673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.916757 (E_RNA) where: Base-Base interactions energy: -259.555 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.882 local terms energy: -151.479147 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -344.242363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.242363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.044561 (E_RNA) where: Base-Base interactions energy: -206.740 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.311 local terms energy: -138.993545 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 1.802 (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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -318.761052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.761052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.732102 (E_RNA) where: Base-Base interactions energy: -194.349 where: short stacking energy: -85.734 Base-Backbone interact. energy: 4.904 local terms energy: -133.287150 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 3.971 (S_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: 37 Temperature: 1.350000 Total energy: -265.184927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.184927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.819650 (E_RNA) where: Base-Base interactions energy: -170.973 where: short stacking energy: -84.114 Base-Backbone interact. energy: 2.453 local terms energy: -97.299245 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -632.065703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.065703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.294130 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -193.600 Base-Backbone interact. energy: -2.019 local terms energy: -219.725641 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -641.628094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.628094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.636508 (E_RNA) where: Base-Base interactions energy: -422.427 where: short stacking energy: -200.222 Base-Backbone interact. energy: -0.087 local terms energy: -224.122932 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: 5.008 (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: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -624.319826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.319826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.936637 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -189.320 Base-Backbone interact. energy: -0.294 local terms energy: -200.413801 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -548.537155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770275 (E_RNA) where: Base-Base interactions energy: -361.922 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.695 local terms energy: -190.153092 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 4.233 (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: 38 Temperature: 1.100000 Total energy: -571.378646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.378646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.173990 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -181.136 Base-Backbone interact. energy: -0.094 local terms energy: -182.839421 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -502.670523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.670523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064447 (E_RNA) where: Base-Base interactions energy: -327.597 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.500 local terms energy: -175.966708 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -412.854158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.854158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.806770 (E_RNA) where: Base-Base interactions energy: -253.339 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.823 local terms energy: -161.644639 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -331.176826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.176826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.111934 (E_RNA) where: Base-Base interactions energy: -188.400 where: short stacking energy: -83.851 Base-Backbone interact. energy: -2.861 local terms energy: -142.851442 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -371.482793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.482793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.088517 (E_RNA) where: Base-Base interactions energy: -224.156 where: short stacking energy: -120.002 Base-Backbone interact. energy: -1.511 local terms energy: -147.420983 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -266.696525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.696525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.813199 (E_RNA) where: Base-Base interactions energy: -160.575 where: short stacking energy: -55.485 Base-Backbone interact. energy: 2.518 local terms energy: -108.756400 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -635.570791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.570791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.010563 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -191.239 Base-Backbone interact. energy: 1.353 local terms energy: -216.138079 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -631.110526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.110526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.866729 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -195.244 Base-Backbone interact. energy: -0.027 local terms energy: -223.275427 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -609.509785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.509785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.426581 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -172.040 Base-Backbone interact. energy: 0.157 local terms energy: -186.769217 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 1.917 (S_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: 39 Temperature: 1.050000 Total energy: -599.893642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.893642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278676 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -181.094 Base-Backbone interact. energy: -0.098 local terms energy: -206.356105 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -65.024 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -531.836881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.549942 (E_RNA) where: Base-Base interactions energy: -354.005 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.911 local terms energy: -179.633721 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -557.237990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.237990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713574 (E_RNA) where: Base-Base interactions energy: -361.464 where: short stacking energy: -162.416 Base-Backbone interact. energy: 1.065 local terms energy: -198.314626 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.488 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -390.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.606377 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -112.361 Base-Backbone interact. energy: -1.466 local terms energy: -145.103203 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -357.402771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.402771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.535996 (E_RNA) where: Base-Base interactions energy: -219.455 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.215 local terms energy: -139.866415 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 2.133 (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: 39 Temperature: 1.300000 Total energy: -328.597673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.597673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.343893 (E_RNA) where: Base-Base interactions energy: -193.109 where: short stacking energy: -100.567 Base-Backbone interact. energy: 0.696 local terms energy: -136.930744 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -293.074945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.074945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.503159 (E_RNA) where: Base-Base interactions energy: -170.934 where: short stacking energy: -68.393 Base-Backbone interact. energy: 2.284 local terms energy: -124.853529 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -637.824304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.824304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.825060 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -195.444 Base-Backbone interact. energy: -0.698 local terms energy: -222.829315 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -61.877 Dist. restrs. and SS energy: 5.001 (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: 40 Temperature: 0.950000 Total energy: -617.049501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.049501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.702644 (E_RNA) where: Base-Base interactions energy: -403.734 where: short stacking energy: -189.876 Base-Backbone interact. energy: -0.292 local terms energy: -214.676927 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 1.653 (S_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: 40 Temperature: 1.000000 Total energy: -607.471076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.471076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.348681 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -178.113 Base-Backbone interact. energy: -0.646 local terms energy: -198.615300 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -598.849028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.849028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941260 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -185.363 Base-Backbone interact. energy: -0.043 local terms energy: -196.766068 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -572.456717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265554 (E_RNA) where: Base-Base interactions energy: -366.512 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.105 local terms energy: -206.648666 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -528.250614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.250614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.923909 (E_RNA) where: Base-Base interactions energy: -347.667 where: short stacking energy: -144.299 Base-Backbone interact. energy: 1.633 local terms energy: -184.890188 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 2.673 (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: 40 Temperature: 1.200000 Total energy: -368.746043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.746043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.900048 (E_RNA) where: Base-Base interactions energy: -213.171 where: short stacking energy: -102.948 Base-Backbone interact. energy: -0.458 local terms energy: -157.271328 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -398.141743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.141743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.667752 (E_RNA) where: Base-Base interactions energy: -253.272 where: short stacking energy: -94.171 Base-Backbone interact. energy: -0.722 local terms energy: -145.673916 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -349.017592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.017592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.489239 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -94.755 Base-Backbone interact. energy: -1.336 local terms energy: -131.421881 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -280.902173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.902173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.509238 (E_RNA) where: Base-Base interactions energy: -159.090 where: short stacking energy: -75.561 Base-Backbone interact. energy: 4.005 local terms energy: -127.424098 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -637.779492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.779492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.505669 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -196.392 Base-Backbone interact. energy: -0.858 local terms energy: -217.144973 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -64.926 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -637.680475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.680475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.952690 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -195.512 Base-Backbone interact. energy: -0.094 local terms energy: -226.267711 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 5.272 (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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -607.718290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.718290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.745563 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -179.271 Base-Backbone interact. energy: -0.687 local terms energy: -204.987208 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -613.111819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.111819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.503089 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -185.294 Base-Backbone interact. energy: 0.213 local terms energy: -206.542584 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 3.391 (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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -536.526520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.061372 (E_RNA) where: Base-Base interactions energy: -360.064 where: short stacking energy: -158.573 Base-Backbone interact. energy: 1.740 local terms energy: -179.737491 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -52.374 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: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -483.824152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.824152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.656116 (E_RNA) where: Base-Base interactions energy: -305.800 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.489 local terms energy: -183.367411 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -406.421371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.421371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.424552 (E_RNA) where: Base-Base interactions energy: -265.565 where: short stacking energy: -112.765 Base-Backbone interact. energy: -0.863 local terms energy: -140.996600 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -402.302115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.302115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.591853 (E_RNA) where: Base-Base interactions energy: -263.735 where: short stacking energy: -112.570 Base-Backbone interact. energy: -1.404 local terms energy: -138.452479 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 1.290 (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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -306.634335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.634335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.942852 (E_RNA) where: Base-Base interactions energy: -161.727 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.807 local terms energy: -144.408620 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -27.444 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: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -249.706237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.706237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.464993 (E_RNA) where: Base-Base interactions energy: -143.049 where: short stacking energy: -65.268 Base-Backbone interact. energy: 0.911 local terms energy: -108.327573 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: 2.070 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -647.823871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.823871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.872557 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -185.319 Base-Backbone interact. energy: -0.111 local terms energy: -222.725146 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: 5.049 (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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -616.392666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.694435 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -184.585 Base-Backbone interact. energy: -1.140 local terms energy: -210.372133 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -58.694 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -618.423890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.423890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.002467 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -187.155 Base-Backbone interact. energy: -0.330 local terms energy: -215.051953 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 2.579 (S_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: 42 Temperature: 1.050000 Total energy: -590.294546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160776 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.291 local terms energy: -197.393173 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -533.627849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.627849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.575914 (E_RNA) where: Base-Base interactions energy: -350.120 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.878 local terms energy: -184.577863 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 1.948 (S_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: 42 Temperature: 1.150000 Total energy: -453.385950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.385950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.998670 (E_RNA) where: Base-Base interactions energy: -304.201 where: short stacking energy: -129.048 Base-Backbone interact. energy: 0.916 local terms energy: -151.713576 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -437.640811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.640811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.679720 (E_RNA) where: Base-Base interactions energy: -279.885 where: short stacking energy: -119.704 Base-Backbone interact. energy: -1.453 local terms energy: -157.342017 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -342.355601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.355601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.435809 (E_RNA) where: Base-Base interactions energy: -200.398 where: short stacking energy: -85.198 Base-Backbone interact. energy: 0.089 local terms energy: -142.126589 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -12.675 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: 42 Temperature: 1.300000 Total energy: -292.652939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.652939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.819600 (E_RNA) where: Base-Base interactions energy: -161.849 where: short stacking energy: -74.505 Base-Backbone interact. energy: -1.085 local terms energy: -129.885604 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -7.814 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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -284.307881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.307881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.640875 (E_RNA) where: Base-Base interactions energy: -162.068 where: short stacking energy: -82.704 Base-Backbone interact. energy: 0.358 local terms energy: -122.930821 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -649.686857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.686857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.581598 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -209.126 Base-Backbone interact. energy: -0.252 local terms energy: -219.702423 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -634.477233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.477233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.110585 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -190.972 Base-Backbone interact. energy: -0.698 local terms energy: -208.231929 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -614.761938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.761938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.790629 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -178.662 Base-Backbone interact. energy: -1.039 local terms energy: -208.632210 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 4.029 (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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -578.468833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.468833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074931 (E_RNA) where: Base-Base interactions energy: -374.151 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.254 local terms energy: -206.669315 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -535.288518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.288518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.366707 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.400 local terms energy: -180.329932 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -447.680294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.680294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.461644 (E_RNA) where: Base-Base interactions energy: -293.774 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.506 local terms energy: -157.181219 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. 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: -460.853849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.853849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.908743 (E_RNA) where: Base-Base interactions energy: -298.670 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.832 local terms energy: -163.407002 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -317.842596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.842596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.252009 (E_RNA) where: Base-Base interactions energy: -195.488 where: short stacking energy: -101.106 Base-Backbone interact. energy: -1.254 local terms energy: -124.509206 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -310.637147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.637147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.833702 (E_RNA) where: Base-Base interactions energy: -180.282 where: short stacking energy: -82.113 Base-Backbone interact. energy: 2.136 local terms energy: -132.687787 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -19.490 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -288.354880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.354880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.860975 (E_RNA) where: Base-Base interactions energy: -172.088 where: short stacking energy: -80.391 Base-Backbone interact. energy: -2.644 local terms energy: -115.129074 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -639.454357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.454357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.303167 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -195.456 Base-Backbone interact. energy: -0.812 local terms energy: -212.204984 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -65.348 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -618.811351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.811351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.650707 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -183.102 Base-Backbone interact. energy: -1.153 local terms energy: -213.844802 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. 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: -629.865452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.865452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.825800 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -196.940 Base-Backbone interact. energy: -0.258 local terms energy: -222.625301 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: 4.960 (S_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: 44 Temperature: 1.050000 Total energy: -579.273627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.249669 (E_RNA) where: Base-Base interactions energy: -372.136 where: short stacking energy: -183.038 Base-Backbone interact. energy: -0.547 local terms energy: -209.566110 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -535.226926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.386307 (E_RNA) where: Base-Base interactions energy: -363.867 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.650 local terms energy: -172.869877 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -446.006930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.006930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.073182 (E_RNA) where: Base-Base interactions energy: -298.839 where: short stacking energy: -123.094 Base-Backbone interact. energy: 1.518 local terms energy: -151.752508 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 3.066 (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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -459.603829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.603829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.479652 (E_RNA) where: Base-Base interactions energy: -308.511 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.369 local terms energy: -153.599718 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -325.670315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.670315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.708477 (E_RNA) where: Base-Base interactions energy: -184.472 where: short stacking energy: -82.928 Base-Backbone interact. energy: -1.803 local terms energy: -141.433198 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 2.038 (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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -302.001490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.001490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.587061 (E_RNA) where: Base-Base interactions energy: -176.936 where: short stacking energy: -82.623 Base-Backbone interact. energy: 4.017 local terms energy: -133.667334 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -265.222780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.222780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.405339 (E_RNA) where: Base-Base interactions energy: -143.294 where: short stacking energy: -65.869 Base-Backbone interact. energy: -0.775 local terms energy: -121.335758 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -654.619074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.619074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.584610 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -206.268 Base-Backbone interact. energy: -0.073 local terms energy: -225.897894 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. 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: -644.543012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.543012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.414429 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -194.211 Base-Backbone interact. energy: -0.512 local terms energy: -223.466794 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -611.301234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.662081 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -183.885 Base-Backbone interact. energy: -0.853 local terms energy: -199.516310 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -558.202020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.202020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931879 (E_RNA) where: Base-Base interactions energy: -361.508 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.792 local terms energy: -199.631206 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -550.454056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.798806 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.484 local terms energy: -182.039909 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.345 (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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -467.160804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.160804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.126112 (E_RNA) where: Base-Base interactions energy: -293.648 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.471 local terms energy: -175.006942 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 1.965 (S_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: 45 Temperature: 1.200000 Total energy: -403.953835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.953835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.445052 (E_RNA) where: Base-Base interactions energy: -244.615 where: short stacking energy: -102.112 Base-Backbone interact. energy: -1.493 local terms energy: -160.336793 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -316.436279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.436279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.118092 (E_RNA) where: Base-Base interactions energy: -186.472 where: short stacking energy: -76.837 Base-Backbone interact. energy: -0.839 local terms energy: -130.806775 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -331.670427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.670427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.831829 (E_RNA) where: Base-Base interactions energy: -197.240 where: short stacking energy: -93.117 Base-Backbone interact. energy: 0.217 local terms energy: -137.808637 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 3.161 (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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -280.598666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.598666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.190479 (E_RNA) where: Base-Base interactions energy: -163.427 where: short stacking energy: -70.378 Base-Backbone interact. energy: -0.492 local terms energy: -120.272194 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: 1.025 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -653.978457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.978457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.176967 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -199.753 Base-Backbone interact. energy: -0.870 local terms energy: -219.171716 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -637.290966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.290966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.277096 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -202.837 Base-Backbone interact. energy: -0.016 local terms energy: -233.797926 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -580.411804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798620 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -180.624 Base-Backbone interact. energy: -0.603 local terms energy: -209.048598 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -602.852513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037295 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -191.925 Base-Backbone interact. energy: -0.154 local terms energy: -202.382844 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -522.246120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.558305 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -131.392 Base-Backbone interact. energy: -0.781 local terms energy: -174.024636 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -469.650656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.650656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443767 (E_RNA) where: Base-Base interactions energy: -298.031 where: short stacking energy: -134.454 Base-Backbone interact. energy: -0.428 local terms energy: -173.984923 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 2.793 (S_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: 46 Temperature: 1.200000 Total energy: -405.832755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.832755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.916629 (E_RNA) where: Base-Base interactions energy: -255.353 where: short stacking energy: -109.586 Base-Backbone interact. energy: 2.662 local terms energy: -154.225793 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -336.978585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.978585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.691893 (E_RNA) where: Base-Base interactions energy: -187.104 where: short stacking energy: -77.332 Base-Backbone interact. energy: -0.443 local terms energy: -151.144589 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -319.299218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.299218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.146472 (E_RNA) where: Base-Base interactions energy: -177.210 where: short stacking energy: -104.555 Base-Backbone interact. energy: 0.572 local terms energy: -145.508468 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -282.920640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.920640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.342478 (E_RNA) where: Base-Base interactions energy: -175.672 where: short stacking energy: -73.211 Base-Backbone interact. energy: -1.460 local terms energy: -109.209920 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -650.084290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.084290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.193407 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -208.264 Base-Backbone interact. energy: -0.133 local terms energy: -224.219896 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 5.109 (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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -632.986767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.986767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.518528 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -196.046 Base-Backbone interact. energy: 0.054 local terms energy: -219.393519 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -587.927627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.400092 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -182.150 Base-Backbone interact. energy: -0.307 local terms energy: -206.867230 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -56.434 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -587.834314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.834314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077633 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -183.821 Base-Backbone interact. energy: -0.622 local terms energy: -187.084688 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -532.503435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.503435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413006 (E_RNA) where: Base-Base interactions energy: -347.367 where: short stacking energy: -136.587 Base-Backbone interact. energy: 0.643 local terms energy: -189.688774 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -452.502513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.502513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.091632 (E_RNA) where: Base-Base interactions energy: -286.452 where: short stacking energy: -112.284 Base-Backbone interact. energy: -1.432 local terms energy: -167.207149 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 2.589 (S_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: 47 Temperature: 1.200000 Total energy: -417.773101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.773101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.043355 (E_RNA) where: Base-Base interactions energy: -261.433 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.764 local terms energy: -159.846729 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -369.312329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.312329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.756122 (E_RNA) where: Base-Base interactions energy: -234.125 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.699 local terms energy: -134.932283 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -320.544528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.544528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.120005 (E_RNA) where: Base-Base interactions energy: -190.611 where: short stacking energy: -92.483 Base-Backbone interact. energy: -1.518 local terms energy: -129.991061 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -290.422207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.422207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.160916 (E_RNA) where: Base-Base interactions energy: -170.098 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.011 local terms energy: -122.051794 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -642.617679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.617679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.426362 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -200.808 Base-Backbone interact. energy: -0.330 local terms energy: -218.269709 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -64.772 Dist. restrs. and SS energy: 4.809 (S_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: 48 Temperature: 0.950000 Total energy: -626.341588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.341588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.275356 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -185.793 Base-Backbone interact. energy: -0.124 local terms energy: -229.228889 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -611.944273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.944273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.246379 (E_RNA) where: Base-Base interactions energy: -408.931 where: short stacking energy: -174.510 Base-Backbone interact. energy: -1.022 local terms energy: -204.293907 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -555.507959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.756398 (E_RNA) where: Base-Base interactions energy: -367.662 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.560 local terms energy: -189.534420 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -548.466460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.466460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335336 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -154.079 Base-Backbone interact. energy: -1.251 local terms energy: -193.479421 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -482.043315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.043315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.240664 (E_RNA) where: Base-Base interactions energy: -305.628 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.663 local terms energy: -177.949114 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -408.643768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.643768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.993962 (E_RNA) where: Base-Base interactions energy: -258.904 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.479 local terms energy: -150.610734 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -351.294587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.294587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.962714 (E_RNA) where: Base-Base interactions energy: -212.019 where: short stacking energy: -81.212 Base-Backbone interact. energy: -1.801 local terms energy: -138.142539 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -311.058843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.058843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.382955 (E_RNA) where: Base-Base interactions energy: -183.001 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.311 local terms energy: -129.070933 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -262.457848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.457848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.312177 (E_RNA) where: Base-Base interactions energy: -136.572 where: short stacking energy: -66.062 Base-Backbone interact. energy: 1.778 local terms energy: -131.517811 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. 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: -635.369412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.369412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.138263 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -187.787 Base-Backbone interact. energy: -0.193 local terms energy: -233.959161 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -621.650456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.650456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.654076 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -188.876 Base-Backbone interact. energy: -0.105 local terms energy: -205.765170 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -60.974 Dist. restrs. and SS energy: 2.004 (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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -602.699924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.699924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588702 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -196.753 Base-Backbone interact. energy: -0.275 local terms energy: -206.665003 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -585.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234880 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.017 local terms energy: -198.716931 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -543.851479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.851479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342082 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.187 local terms energy: -194.742247 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 2.491 (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: 49 Temperature: 1.150000 Total energy: -485.936008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.936008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.542096 (E_RNA) where: Base-Base interactions energy: -314.088 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.367 local terms energy: -173.087000 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -416.516178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.516178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.161745 (E_RNA) where: Base-Base interactions energy: -266.729 where: short stacking energy: -115.359 Base-Backbone interact. energy: 1.050 local terms energy: -151.482652 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -355.040384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.040384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.676364 (E_RNA) where: Base-Base interactions energy: -220.542 where: short stacking energy: -90.115 Base-Backbone interact. energy: -1.310 local terms energy: -135.823993 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -307.177445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.177445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.624818 (E_RNA) where: Base-Base interactions energy: -185.757 where: short stacking energy: -86.473 Base-Backbone interact. energy: 0.608 local terms energy: -123.475920 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 1.447 (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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -244.596977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.596977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177474 (E_RNA) where: Base-Base interactions energy: -119.210 where: short stacking energy: -57.141 Base-Backbone interact. energy: 2.702 local terms energy: -128.669666 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -641.469520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.469520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.059252 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -190.703 Base-Backbone interact. energy: -0.187 local terms energy: -228.179975 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -626.954748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.954748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.760338 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -201.966 Base-Backbone interact. energy: -0.924 local terms energy: -203.851242 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -63.377 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -597.180529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.180529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641325 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -191.166 Base-Backbone interact. energy: -0.020 local terms energy: -195.032971 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -591.650809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.650809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273145 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -190.600 Base-Backbone interact. energy: -0.088 local terms energy: -202.898737 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -524.135919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.135919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.858774 (E_RNA) where: Base-Base interactions energy: -338.383 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.203 local terms energy: -187.273501 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -468.946052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.144748 (E_RNA) where: Base-Base interactions energy: -284.080 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.753 local terms energy: -184.311943 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -393.389911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.389911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.455146 (E_RNA) where: Base-Base interactions energy: -242.820 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.468 local terms energy: -151.166468 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -354.807607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.807607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599727 (E_RNA) where: Base-Base interactions energy: -217.876 where: short stacking energy: -92.565 Base-Backbone interact. energy: -1.547 local terms energy: -137.176364 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -265.998985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.998985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.690873 (E_RNA) where: Base-Base interactions energy: -139.557 where: short stacking energy: -50.875 Base-Backbone interact. energy: -0.235 local terms energy: -126.899332 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: 5.113 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -297.970718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.970718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.480499 (E_RNA) where: Base-Base interactions energy: -183.366 where: short stacking energy: -81.035 Base-Backbone interact. energy: 0.824 local terms energy: -116.938844 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 1.510 (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: 51 Temperature: 0.900000 Total energy: -663.382698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.382698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.142305 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -198.114 Base-Backbone interact. energy: -0.989 local terms energy: -224.030158 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -630.984972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.984972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.960956 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -183.267 Base-Backbone interact. energy: -0.508 local terms energy: -208.490608 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 1.976 (S_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: 51 Temperature: 1.000000 Total energy: -596.419118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416072 (E_RNA) where: Base-Base interactions energy: -399.924 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.373 local terms energy: -197.119538 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -589.061375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.138201 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -180.870 Base-Backbone interact. energy: -0.135 local terms energy: -198.060776 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 5.077 (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: 51 Temperature: 1.100000 Total energy: -531.795561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.795561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.476244 (E_RNA) where: Base-Base interactions energy: -345.215 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.495 local terms energy: -187.766368 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -466.107118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.107118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.780380 (E_RNA) where: Base-Base interactions energy: -284.512 where: short stacking energy: -118.710 Base-Backbone interact. energy: -0.316 local terms energy: -181.952558 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -34.952 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -445.590222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.590222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.534314 (E_RNA) where: Base-Base interactions energy: -292.709 where: short stacking energy: -123.357 Base-Backbone interact. energy: -2.234 local terms energy: -152.591008 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -362.894302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.894302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.276196 (E_RNA) where: Base-Base interactions energy: -223.132 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.246 local terms energy: -141.897754 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -320.997463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.613800 (E_RNA) where: Base-Base interactions energy: -192.514 where: short stacking energy: -79.779 Base-Backbone interact. energy: 1.685 local terms energy: -130.784649 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -17.788 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: 51 Temperature: 1.350000 Total energy: -295.643826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.643826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.450294 (E_RNA) where: Base-Base interactions energy: -181.414 where: short stacking energy: -72.606 Base-Backbone interact. energy: -1.293 local terms energy: -113.742877 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -8.617 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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -653.145662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.145662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.118008 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -194.966 Base-Backbone interact. energy: 0.232 local terms energy: -229.620604 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -62.988 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -637.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.685314 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -199.649 Base-Backbone interact. energy: -0.253 local terms energy: -218.536119 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -607.820787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.820787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279533 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.252 local terms energy: -205.046604 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -577.550648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.550648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133021 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -179.161 Base-Backbone interact. energy: -0.165 local terms energy: -203.602138 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -522.232312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.339953 (E_RNA) where: Base-Base interactions energy: -342.870 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.322 local terms energy: -182.147723 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 3.108 (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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -479.322992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.322992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.646897 (E_RNA) where: Base-Base interactions energy: -315.734 where: short stacking energy: -142.147 Base-Backbone interact. energy: 0.830 local terms energy: -165.742444 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -442.716666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.716666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.434774 (E_RNA) where: Base-Base interactions energy: -286.346 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.741 local terms energy: -161.348196 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -332.521645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.521645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.784092 (E_RNA) where: Base-Base interactions energy: -200.476 where: short stacking energy: -99.683 Base-Backbone interact. energy: -0.555 local terms energy: -132.752978 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -289.603418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.603418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.651043 (E_RNA) where: Base-Base interactions energy: -172.038 where: short stacking energy: -71.951 Base-Backbone interact. energy: -1.570 local terms energy: -116.042810 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -276.967245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.967245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.515802 (E_RNA) where: Base-Base interactions energy: -156.081 where: short stacking energy: -75.889 Base-Backbone interact. energy: -0.856 local terms energy: -120.579016 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -650.177384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.177384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.022322 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -189.844 Base-Backbone interact. energy: -1.385 local terms energy: -220.223068 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -634.960800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.960800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.276523 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -184.979 Base-Backbone interact. energy: 1.044 local terms energy: -227.655508 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -599.470581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.291835 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.769 local terms energy: -206.757499 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -606.153386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.153386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145892 (E_RNA) where: Base-Base interactions energy: -387.724 where: short stacking energy: -193.724 Base-Backbone interact. energy: -0.289 local terms energy: -223.132221 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -565.792432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.321458 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -177.608 Base-Backbone interact. energy: 0.579 local terms energy: -196.936807 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -57.082 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -455.833610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.833610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.018644 (E_RNA) where: Base-Base interactions energy: -286.894 where: short stacking energy: -134.754 Base-Backbone interact. energy: -1.736 local terms energy: -168.389441 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -431.027880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.027880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525825 (E_RNA) where: Base-Base interactions energy: -272.713 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.588 local terms energy: -160.225257 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -362.441643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.441643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.431293 (E_RNA) where: Base-Base interactions energy: -220.960 where: short stacking energy: -91.621 Base-Backbone interact. energy: -1.773 local terms energy: -142.697922 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -265.159848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.159848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.205675 (E_RNA) where: Base-Base interactions energy: -136.055 where: short stacking energy: -73.732 Base-Backbone interact. energy: 1.291 local terms energy: -136.441009 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 6.046 (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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -315.101181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.101181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.600830 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -91.927 Base-Backbone interact. energy: -1.307 local terms energy: -131.332681 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -640.237151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.237151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.942045 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -216.001 Base-Backbone interact. energy: -0.014 local terms energy: -214.424603 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -642.296414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.296414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.129539 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -192.253 Base-Backbone interact. energy: -0.443 local terms energy: -225.679642 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -61.860 Dist. restrs. and SS energy: 4.833 (S_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: 54 Temperature: 1.000000 Total energy: -606.353529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.309288 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.011 local terms energy: -198.196988 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -579.771634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572945 (E_RNA) where: Base-Base interactions energy: -372.012 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.448 local terms energy: -208.112837 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -551.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188080 (E_RNA) where: Base-Base interactions energy: -350.483 where: short stacking energy: -170.643 Base-Backbone interact. energy: 0.322 local terms energy: -205.027105 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -462.188126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.188126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.588281 (E_RNA) where: Base-Base interactions energy: -294.318 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.321 local terms energy: -169.948976 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -435.112295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.112295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.371802 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.355 local terms energy: -170.417060 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -329.822798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.822798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.082523 (E_RNA) where: Base-Base interactions energy: -198.144 where: short stacking energy: -75.984 Base-Backbone interact. energy: -0.855 local terms energy: -133.084189 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -308.054906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.054906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.148354 (E_RNA) where: Base-Base interactions energy: -192.145 where: short stacking energy: -92.319 Base-Backbone interact. energy: -1.827 local terms energy: -120.176326 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 6.093 (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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -270.272665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.272665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.506894 (E_RNA) where: Base-Base interactions energy: -149.753 where: short stacking energy: -63.947 Base-Backbone interact. energy: 0.465 local terms energy: -121.219160 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -4.480 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -636.504011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.504011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.334667 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -188.832 Base-Backbone interact. energy: -0.128 local terms energy: -211.555131 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -636.771711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.771711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.198343 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -189.729 Base-Backbone interact. energy: -0.172 local terms energy: -221.876833 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 5.427 (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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -608.751485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.751485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.658328 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -180.822 Base-Backbone interact. energy: -1.169 local terms energy: -210.050369 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -588.970722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090799 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.385 local terms energy: -192.178496 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -544.527319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418258 (E_RNA) where: Base-Base interactions energy: -350.653 where: short stacking energy: -173.782 Base-Backbone interact. energy: -0.454 local terms energy: -195.311250 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -52.990 Dist. restrs. and SS energy: 1.891 (S_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: 55 Temperature: 1.150000 Total energy: -481.703361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.703361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.780997 (E_RNA) where: Base-Base interactions energy: -319.189 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.387 local terms energy: -164.204372 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -483.122938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.122938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186080 (E_RNA) where: Base-Base interactions energy: -299.846 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.123 local terms energy: -183.216979 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -39.771 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -327.403172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.403172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789250 (E_RNA) where: Base-Base interactions energy: -186.011 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.023 local terms energy: -149.755717 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -316.422525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.422525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.446125 (E_RNA) where: Base-Base interactions energy: -171.710 where: short stacking energy: -79.993 Base-Backbone interact. energy: 0.242 local terms energy: -144.977732 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -15.743 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -249.457197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.457197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.762717 (E_RNA) where: Base-Base interactions energy: -144.318 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.037 local terms energy: -111.408288 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 6.306 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -650.093876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.093876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.912114 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -203.338 Base-Backbone interact. energy: 0.053 local terms energy: -223.827235 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -634.397566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.397566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.627379 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -190.696 Base-Backbone interact. energy: -0.213 local terms energy: -219.574333 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -64.337 Dist. restrs. and SS energy: 5.230 (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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -601.043726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482249 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -184.977 Base-Backbone interact. energy: 0.668 local terms energy: -211.043713 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -604.156082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087594 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -191.371 Base-Backbone interact. energy: 0.163 local terms energy: -209.262416 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 4.932 (S_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: 56 Temperature: 1.100000 Total energy: -527.147925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.147925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.428713 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.176 local terms energy: -189.988730 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 2.281 (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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -496.911529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.830214 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.214 local terms energy: -175.213552 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -413.740124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.740124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.233110 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -129.949 Base-Backbone interact. energy: 1.839 local terms energy: -160.546206 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -425.300018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.300018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.138569 (E_RNA) where: Base-Base interactions energy: -278.626 where: short stacking energy: -120.805 Base-Backbone interact. energy: -0.217 local terms energy: -148.295121 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -250.314507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.314507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.205370 (E_RNA) where: Base-Base interactions energy: -119.411 where: short stacking energy: -59.804 Base-Backbone interact. energy: -0.018 local terms energy: -136.776357 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -282.057092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.057092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.577482 (E_RNA) where: Base-Base interactions energy: -147.387 where: short stacking energy: -64.627 Base-Backbone interact. energy: 0.047 local terms energy: -135.238320 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -651.221125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.221125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.614354 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -196.642 Base-Backbone interact. energy: 0.375 local terms energy: -225.350851 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -655.584406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.584406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.662160 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -204.966 Base-Backbone interact. energy: -0.037 local terms energy: -215.766543 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -626.073224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.073224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.073689 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -185.941 Base-Backbone interact. energy: -0.166 local terms energy: -220.585651 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -591.781793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965456 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -187.144 Base-Backbone interact. energy: -0.121 local terms energy: -198.127753 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 4.184 (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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -546.728070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.728070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268452 (E_RNA) where: Base-Base interactions energy: -353.621 where: short stacking energy: -179.478 Base-Backbone interact. energy: 0.208 local terms energy: -194.855468 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 1.540 (S_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: -562.422567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155154 (E_RNA) where: Base-Base interactions energy: -371.327 where: short stacking energy: -159.769 Base-Backbone interact. energy: 1.334 local terms energy: -195.162613 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 2.733 (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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -355.923181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.923181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.497401 (E_RNA) where: Base-Base interactions energy: -217.529 where: short stacking energy: -89.752 Base-Backbone interact. energy: -0.938 local terms energy: -141.030304 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -445.600497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.600497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.731577 (E_RNA) where: Base-Base interactions energy: -295.075 where: short stacking energy: -114.411 Base-Backbone interact. energy: -1.281 local terms energy: -150.376056 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -260.537161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.537161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.407386 (E_RNA) where: Base-Base interactions energy: -129.745 where: short stacking energy: -73.152 Base-Backbone interact. energy: -2.606 local terms energy: -131.056694 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -270.008311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.008311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.255026 (E_RNA) where: Base-Base interactions energy: -145.172 where: short stacking energy: -66.188 Base-Backbone interact. energy: -1.486 local terms energy: -125.597328 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -654.758765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.758765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.708893 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -191.634 Base-Backbone interact. energy: -0.409 local terms energy: -222.716024 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -629.853453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.853453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.853565 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -182.850 Base-Backbone interact. energy: -0.692 local terms energy: -220.670070 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -612.579708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.579708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.636105 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -176.336 Base-Backbone interact. energy: -1.337 local terms energy: -205.736320 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 1.056 (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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -590.529589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986211 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -177.493 Base-Backbone interact. energy: -0.868 local terms energy: -219.530959 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. 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: -540.247575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.247575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.215002 (E_RNA) where: Base-Base interactions energy: -354.802 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.290 local terms energy: -187.122965 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -539.812441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667566 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.181 local terms energy: -201.171774 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 1.855 (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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -456.062417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.062417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.551431 (E_RNA) where: Base-Base interactions energy: -297.433 where: short stacking energy: -126.957 Base-Backbone interact. energy: -0.728 local terms energy: -161.390592 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -328.967366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.967366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.111115 (E_RNA) where: Base-Base interactions energy: -184.015 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.937 local terms energy: -146.159499 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -334.030890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.030890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.533409 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -92.354 Base-Backbone interact. energy: 3.108 local terms energy: -150.591450 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -253.098245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.098245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.569616 (E_RNA) where: Base-Base interactions energy: -133.372 where: short stacking energy: -70.204 Base-Backbone interact. energy: 1.555 local terms energy: -124.751716 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -10.931 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: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -636.533994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.533994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.676000 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -188.755 Base-Backbone interact. energy: 0.899 local terms energy: -218.472818 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 2.142 (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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -611.114580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.114580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.313778 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.444 local terms energy: -206.288136 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -623.179630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.179630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.251910 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -186.721 Base-Backbone interact. energy: -0.117 local terms energy: -223.441011 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -597.117954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306994 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.296 local terms energy: -204.024867 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -546.974740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.974740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.191445 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -155.233 Base-Backbone interact. energy: 0.122 local terms energy: -179.318336 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -494.777056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.777056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.415364 (E_RNA) where: Base-Base interactions energy: -318.935 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.250 local terms energy: -177.230387 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 1.638 (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: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -510.269717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.269717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866433 (E_RNA) where: Base-Base interactions energy: -327.902 where: short stacking energy: -159.520 Base-Backbone interact. energy: -1.572 local terms energy: -182.392524 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 1.597 (S_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: 59 Temperature: 1.250000 Total energy: -327.894172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.894172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.917678 (E_RNA) where: Base-Base interactions energy: -195.385 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.756 local terms energy: -132.776817 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -9.385 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: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -345.142613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.142613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.393851 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.962 local terms energy: -144.424808 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 2.251 (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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -263.825160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.825160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.896430 (E_RNA) where: Base-Base interactions energy: -144.016 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.956 local terms energy: -118.924472 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -646.189838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.189838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.778194 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -201.028 Base-Backbone interact. energy: -0.021 local terms energy: -215.827936 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 2.588 (S_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: 60 Temperature: 0.950000 Total energy: -634.410571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.410571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.855813 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -183.091 Base-Backbone interact. energy: -1.986 local terms energy: -213.786831 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 2.445 (S_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: 60 Temperature: 1.000000 Total energy: -626.022357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.022357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.478153 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -190.525 Base-Backbone interact. energy: -0.119 local terms energy: -214.876427 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -600.744806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.744806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378143 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -180.148 Base-Backbone interact. energy: 0.095 local terms energy: -197.352892 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -548.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.316973 (E_RNA) where: Base-Base interactions energy: -363.658 where: short stacking energy: -175.132 Base-Backbone interact. energy: 1.691 local terms energy: -188.349976 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -55.817 Dist. restrs. and SS energy: 2.204 (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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -511.880192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.880192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.966915 (E_RNA) where: Base-Base interactions energy: -342.417 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.395 local terms energy: -171.155066 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 2.087 (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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -515.074360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.074360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.330838 (E_RNA) where: Base-Base interactions energy: -323.714 where: short stacking energy: -155.637 Base-Backbone interact. energy: 0.048 local terms energy: -193.663969 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 2.256 (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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -330.325700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.325700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.814161 (E_RNA) where: Base-Base interactions energy: -189.821 where: short stacking energy: -70.275 Base-Backbone interact. energy: 0.220 local terms energy: -141.213407 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -340.463668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.463668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.742405 (E_RNA) where: Base-Base interactions energy: -204.825 where: short stacking energy: -89.794 Base-Backbone interact. energy: -1.240 local terms energy: -136.677397 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -284.582747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.582747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.908039 (E_RNA) where: Base-Base interactions energy: -158.314 where: short stacking energy: -54.271 Base-Backbone interact. energy: 0.374 local terms energy: -126.968755 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -646.877994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.877994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.435854 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -204.730 Base-Backbone interact. energy: -0.043 local terms energy: -217.941541 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 2.558 (S_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: 61 Temperature: 0.950000 Total energy: -632.499377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.499377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.077128 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -185.506 Base-Backbone interact. energy: -0.377 local terms energy: -214.921350 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 2.578 (S_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: 61 Temperature: 1.000000 Total energy: -614.582713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.582713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.750262 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -186.170 Base-Backbone interact. energy: 0.646 local terms energy: -220.825570 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -597.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104410 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -173.930 Base-Backbone interact. energy: -0.698 local terms energy: -196.780778 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 2.325 (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: 61 Temperature: 1.100000 Total energy: -547.592412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.592412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343938 (E_RNA) where: Base-Base interactions energy: -345.719 where: short stacking energy: -178.379 Base-Backbone interact. energy: -0.291 local terms energy: -204.333974 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -513.715166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.715166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.528507 (E_RNA) where: Base-Base interactions energy: -327.837 where: short stacking energy: -155.865 Base-Backbone interact. energy: 0.391 local terms energy: -189.082707 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -528.752894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.752894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.206258 (E_RNA) where: Base-Base interactions energy: -351.017 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.343 local terms energy: -179.846192 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -333.789983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.789983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.798448 (E_RNA) where: Base-Base interactions energy: -195.680 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.818 local terms energy: -140.300485 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 3.008 (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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -313.057104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.057104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.772985 (E_RNA) where: Base-Base interactions energy: -203.099 where: short stacking energy: -83.906 Base-Backbone interact. energy: -0.217 local terms energy: -113.457064 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -307.080122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.080122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.140181 (E_RNA) where: Base-Base interactions energy: -175.204 where: short stacking energy: -70.437 Base-Backbone interact. energy: -1.014 local terms energy: -130.921548 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -6.469 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -660.381677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.381677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.876976 (E_RNA) where: Base-Base interactions energy: -436.397 where: short stacking energy: -209.205 Base-Backbone interact. energy: -0.006 local terms energy: -226.474750 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -632.248879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.248879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.379963 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -195.025 Base-Backbone interact. energy: -0.765 local terms energy: -204.182796 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 2.131 (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: 62 Temperature: 1.000000 Total energy: -620.296669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.296669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.572594 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -186.759 Base-Backbone interact. energy: 1.555 local terms energy: -206.028307 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -584.655092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606112 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -176.676 Base-Backbone interact. energy: -0.162 local terms energy: -193.051484 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -57.174 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -540.666557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.666557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.510251 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.236 local terms energy: -191.398763 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -534.358949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.358949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.996513 (E_RNA) where: Base-Base interactions energy: -346.351 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.146 local terms energy: -190.499402 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -53.020 Dist. restrs. and SS energy: 2.638 (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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -525.924153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.924153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.715571 (E_RNA) where: Base-Base interactions energy: -344.042 where: short stacking energy: -167.331 Base-Backbone interact. energy: 0.373 local terms energy: -185.046424 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 2.791 (S_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: 62 Temperature: 1.250000 Total energy: -320.775593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.247647 (E_RNA) where: Base-Base interactions energy: -169.060 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.686 local terms energy: -152.501043 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 1.472 (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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -298.539398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.539398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.539398 (E_RNA) where: Base-Base interactions energy: -156.588 where: short stacking energy: -76.363 Base-Backbone interact. energy: -0.485 local terms energy: -141.466271 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -12.542 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -289.547405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.547405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.202133 (E_RNA) where: Base-Base interactions energy: -172.984 where: short stacking energy: -86.985 Base-Backbone interact. energy: -0.710 local terms energy: -119.508640 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 3.655 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -647.455829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.455829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.705343 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -187.322 Base-Backbone interact. energy: 0.084 local terms energy: -222.071426 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -639.712914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.712914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.944272 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -187.058 Base-Backbone interact. energy: -0.304 local terms energy: -211.640973 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 2.231 (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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -610.048863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.048863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.483670 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -186.879 Base-Backbone interact. energy: -0.594 local terms energy: -206.962220 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -558.656900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.769135 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -157.565 Base-Backbone interact. energy: -1.475 local terms energy: -193.696314 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -581.444625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925908 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -168.351 Base-Backbone interact. energy: 0.595 local terms energy: -197.364871 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 1.481 (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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -510.562359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.562359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.031917 (E_RNA) where: Base-Base interactions energy: -318.778 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.022 local terms energy: -194.232225 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -531.320387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.320387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218855 (E_RNA) where: Base-Base interactions energy: -350.392 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.176 local terms energy: -182.650354 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -364.198162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.198162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.259950 (E_RNA) where: Base-Base interactions energy: -203.960 where: short stacking energy: -98.933 Base-Backbone interact. energy: -0.442 local terms energy: -159.857226 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -24.089 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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -307.135605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.135605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.279283 (E_RNA) where: Base-Base interactions energy: -179.232 where: short stacking energy: -90.453 Base-Backbone interact. energy: -1.647 local terms energy: -128.400033 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 2.144 (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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -314.368456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.368456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.892432 (E_RNA) where: Base-Base interactions energy: -184.677 where: short stacking energy: -87.389 Base-Backbone interact. energy: 0.611 local terms energy: -135.825901 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -651.062984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.062984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.179088 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -194.254 Base-Backbone interact. energy: -0.391 local terms energy: -214.948125 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -66.557 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -644.482356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.482356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.210920 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -193.297 Base-Backbone interact. energy: 0.452 local terms energy: -228.502149 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -587.347979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302223 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.614 local terms energy: -195.768409 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -603.123769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.123769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.574676 (E_RNA) where: Base-Base interactions energy: -398.119 where: short stacking energy: -187.783 Base-Backbone interact. energy: -0.475 local terms energy: -208.980306 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 4.451 (S_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: 64 Temperature: 1.100000 Total energy: -603.971827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.640715 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -178.791 Base-Backbone interact. energy: -1.101 local terms energy: -189.260584 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -528.782333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.661838 (E_RNA) where: Base-Base interactions energy: -339.989 where: short stacking energy: -168.880 Base-Backbone interact. energy: 3.002 local terms energy: -194.674740 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 2.880 (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: 64 Temperature: 1.200000 Total energy: -520.591494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.591494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.300475 (E_RNA) where: Base-Base interactions energy: -336.422 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.591 local terms energy: -185.287725 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -327.819871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.819871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.965252 (E_RNA) where: Base-Base interactions energy: -179.669 where: short stacking energy: -85.505 Base-Backbone interact. energy: -0.319 local terms energy: -147.978077 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -10.228 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -303.745768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.745768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.732714 (E_RNA) where: Base-Base interactions energy: -160.146 where: short stacking energy: -70.616 Base-Backbone interact. energy: -2.092 local terms energy: -143.495136 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -286.610240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.610240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.285967 (E_RNA) where: Base-Base interactions energy: -164.195 where: short stacking energy: -73.266 Base-Backbone interact. energy: -1.160 local terms energy: -123.930292 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -632.405727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.405727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.148068 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -197.909 Base-Backbone interact. energy: 0.479 local terms energy: -208.454256 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 1.742 (S_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: 65 Temperature: 0.950000 Total energy: -633.659396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.659396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.326325 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -187.396 Base-Backbone interact. energy: -0.657 local terms energy: -217.359013 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -62.607 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -627.473727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.473727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.828134 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -185.959 Base-Backbone interact. energy: -0.361 local terms energy: -222.523490 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -585.393095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229240 (E_RNA) where: Base-Base interactions energy: -380.193 where: short stacking energy: -181.711 Base-Backbone interact. energy: -1.058 local terms energy: -208.978420 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -589.885978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317777 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -181.292 Base-Backbone interact. energy: -1.883 local terms energy: -205.549012 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -516.194230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.194230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.541503 (E_RNA) where: Base-Base interactions energy: -352.416 where: short stacking energy: -161.047 Base-Backbone interact. energy: 0.520 local terms energy: -165.645671 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -515.699737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.699737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.252256 (E_RNA) where: Base-Base interactions energy: -346.949 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.642 local terms energy: -170.661305 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -319.011085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.011085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.583186 (E_RNA) where: Base-Base interactions energy: -178.582 where: short stacking energy: -87.234 Base-Backbone interact. energy: -0.711 local terms energy: -145.290429 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 5.572 (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: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -346.122801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.122801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.254136 (E_RNA) where: Base-Base interactions energy: -208.216 where: short stacking energy: -77.713 Base-Backbone interact. energy: 0.665 local terms energy: -138.702827 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -14.837 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: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -294.548885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.548885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.917618 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -82.568 Base-Backbone interact. energy: 0.769 local terms energy: -129.188655 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -648.453735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.453735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.173718 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -203.791 Base-Backbone interact. energy: -0.040 local terms energy: -219.899896 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: 2.720 (S_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: 66 Temperature: 0.950000 Total energy: -640.130299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.130299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.499270 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -185.488 Base-Backbone interact. energy: -0.979 local terms energy: -205.917422 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -613.700828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.700828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622974 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -182.954 Base-Backbone interact. energy: -0.122 local terms energy: -208.480228 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -585.973182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.973182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967164 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -178.543 Base-Backbone interact. energy: -0.366 local terms energy: -198.211783 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: 3.994 (S_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: 66 Temperature: 1.100000 Total energy: -572.870369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392768 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.274 local terms energy: -190.040095 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -545.645996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.645996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.619265 (E_RNA) where: Base-Base interactions energy: -364.976 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.025 local terms energy: -182.618702 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -526.220448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.220448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.047342 (E_RNA) where: Base-Base interactions energy: -354.912 where: short stacking energy: -163.265 Base-Backbone interact. energy: 0.266 local terms energy: -174.400657 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -335.787522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.787522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.929318 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -99.434 Base-Backbone interact. energy: -1.403 local terms energy: -134.440676 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 2.142 (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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -276.242659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.242659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.674755 (E_RNA) where: Base-Base interactions energy: -160.717 where: short stacking energy: -69.048 Base-Backbone interact. energy: -0.695 local terms energy: -116.262803 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -340.365654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.365654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.657968 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -78.760 Base-Backbone interact. energy: 0.171 local terms energy: -120.315746 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -649.174589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.174589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.187711 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -196.607 Base-Backbone interact. energy: 0.455 local terms energy: -219.138980 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 2.013 (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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -640.581263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.581263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.285923 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -194.149 Base-Backbone interact. energy: -0.953 local terms energy: -215.833362 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -619.448829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.448829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.513003 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -187.579 Base-Backbone interact. energy: -0.720 local terms energy: -197.120767 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -611.001481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248262 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -194.897 Base-Backbone interact. energy: 4.349 local terms energy: -198.631670 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -591.853505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359057 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.528 local terms energy: -203.635582 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -564.866793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054499 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.709 local terms energy: -188.429082 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -543.477576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.477576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.635223 (E_RNA) where: Base-Base interactions energy: -360.709 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.229 local terms energy: -185.697272 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -343.210418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.210418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.353965 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.770 local terms energy: -128.077072 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -293.056152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.056152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.468725 (E_RNA) where: Base-Base interactions energy: -158.156 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.452 local terms energy: -134.860558 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -8.304 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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -294.242298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.242298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.557885 (E_RNA) where: Base-Base interactions energy: -175.784 where: short stacking energy: -74.785 Base-Backbone interact. energy: -0.577 local terms energy: -118.196874 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -648.349488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.349488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.791515 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -200.319 Base-Backbone interact. energy: -0.372 local terms energy: -226.627586 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 2.442 (S_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: -627.577720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.577720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.098461 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -187.359 Base-Backbone interact. energy: -0.202 local terms energy: -211.290948 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -625.893947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.893947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.511230 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -199.875 Base-Backbone interact. energy: 0.448 local terms energy: -207.719052 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -611.905818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.905818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900469 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -178.930 Base-Backbone interact. energy: -0.776 local terms energy: -210.219031 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -588.623804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.790155 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -187.396 Base-Backbone interact. energy: -0.035 local terms energy: -196.420552 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 2.166 (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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -565.974521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.974521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902606 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -172.028 Base-Backbone interact. energy: 0.590 local terms energy: -198.069559 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 4.928 (S_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: 68 Temperature: 1.200000 Total energy: -515.156740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.156740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888692 (E_RNA) where: Base-Base interactions energy: -339.286 where: short stacking energy: -156.979 Base-Backbone interact. energy: 2.672 local terms energy: -180.274608 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -329.833515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.833515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.671046 (E_RNA) where: Base-Base interactions energy: -204.876 where: short stacking energy: -84.733 Base-Backbone interact. energy: 0.035 local terms energy: -125.829894 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -318.090599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.090599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.646586 (E_RNA) where: Base-Base interactions energy: -172.837 where: short stacking energy: -81.878 Base-Backbone interact. energy: 1.457 local terms energy: -147.266739 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -298.800737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.800737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.430079 (E_RNA) where: Base-Base interactions energy: -171.063 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.917 local terms energy: -127.449612 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -645.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.692820 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -204.689 Base-Backbone interact. energy: 0.891 local terms energy: -216.712372 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -69.058 Dist. restrs. and SS energy: 2.767 (S_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: -635.890083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.890083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.676534 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -188.039 Base-Backbone interact. energy: 0.651 local terms energy: -212.607976 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -626.371419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.371419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.238785 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -186.596 Base-Backbone interact. energy: -0.921 local terms energy: -215.886349 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -595.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890557 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.369 local terms energy: -215.477037 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 2.570 (S_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: 69 Temperature: 1.100000 Total energy: -568.478027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.478027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725321 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.047 local terms energy: -209.264569 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: 1.247 (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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -583.519608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281914 (E_RNA) where: Base-Base interactions energy: -394.398 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.252 local terms energy: -193.631949 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -478.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.082774 (E_RNA) where: Base-Base interactions energy: -318.483 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.103 local terms energy: -164.497205 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 4.703 (S_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: 69 Temperature: 1.250000 Total energy: -324.168932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.168932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.317657 (E_RNA) where: Base-Base interactions energy: -181.174 where: short stacking energy: -79.213 Base-Backbone interact. energy: 0.036 local terms energy: -143.180103 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -13.378 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: 69 Temperature: 1.300000 Total energy: -296.221493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.221493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.148543 (E_RNA) where: Base-Base interactions energy: -174.828 where: short stacking energy: -84.375 Base-Backbone interact. energy: -0.404 local terms energy: -125.917033 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -321.718317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.718317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.186759 (E_RNA) where: Base-Base interactions energy: -189.185 where: short stacking energy: -80.292 Base-Backbone interact. energy: 2.404 local terms energy: -135.405296 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -657.302790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.302790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.476219 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -200.719 Base-Backbone interact. energy: -0.350 local terms energy: -218.489583 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 2.173 (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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -650.263471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.263471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.943330 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -198.737 Base-Backbone interact. energy: -0.652 local terms energy: -227.848592 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -73.028 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -618.808239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.808239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.701047 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -187.444 Base-Backbone interact. energy: 0.718 local terms energy: -222.516764 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: 2.893 (S_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: -599.331329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.331329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923348 (E_RNA) where: Base-Base interactions energy: -396.633 where: short stacking energy: -189.489 Base-Backbone interact. energy: -0.890 local terms energy: -208.400792 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: 6.592 (S_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: 70 Temperature: 1.100000 Total energy: -591.186774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288984 (E_RNA) where: Base-Base interactions energy: -384.240 where: short stacking energy: -180.259 Base-Backbone interact. energy: -0.508 local terms energy: -208.540932 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 2.102 (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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -530.637482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885763 (E_RNA) where: Base-Base interactions energy: -346.119 where: short stacking energy: -136.592 Base-Backbone interact. energy: -1.523 local terms energy: -185.243993 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -509.718504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.718504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.865776 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.456 local terms energy: -181.853287 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -363.282948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.282948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.429194 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.018 local terms energy: -132.230565 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -308.185810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.185810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.272797 (E_RNA) where: Base-Base interactions energy: -190.487 where: short stacking energy: -80.176 Base-Backbone interact. energy: -0.483 local terms energy: -119.302805 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -261.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.071503 (E_RNA) where: Base-Base interactions energy: -128.975 where: short stacking energy: -51.903 Base-Backbone interact. energy: 1.390 local terms energy: -136.485901 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 2.335 (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: 71 Temperature: 0.900000 Total energy: -659.215140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.215140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.494051 (E_RNA) where: Base-Base interactions energy: -440.087 where: short stacking energy: -190.163 Base-Backbone interact. energy: -0.478 local terms energy: -220.928606 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -637.112704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.112704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.404982 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -187.971 Base-Backbone interact. energy: -0.074 local terms energy: -213.008813 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -68.629 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -629.150973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.150973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.106595 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -191.439 Base-Backbone interact. energy: 1.137 local terms energy: -214.798596 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -602.323731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.015138 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -183.840 Base-Backbone interact. energy: -0.682 local terms energy: -210.412176 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -589.933486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.684073 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -176.842 Base-Backbone interact. energy: -0.142 local terms energy: -209.784567 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -549.404028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.058659 (E_RNA) where: Base-Base interactions energy: -351.449 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.122 local terms energy: -200.487596 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -52.546 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: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -449.654785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.654785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321512 (E_RNA) where: Base-Base interactions energy: -291.809 where: short stacking energy: -134.379 Base-Backbone interact. energy: -1.314 local terms energy: -161.198946 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 4.667 (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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -381.814402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.814402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884084 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -89.808 Base-Backbone interact. energy: -0.349 local terms energy: -142.966343 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -348.523808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.523808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.895290 (E_RNA) where: Base-Base interactions energy: -217.646 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.444 local terms energy: -133.805475 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -280.049378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.049378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.405177 (E_RNA) where: Base-Base interactions energy: -151.825 where: short stacking energy: -71.146 Base-Backbone interact. energy: 0.651 local terms energy: -129.230506 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -645.382028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.382028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.240856 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -197.867 Base-Backbone interact. energy: -0.343 local terms energy: -220.323646 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: 2.859 (S_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: 72 Temperature: 0.950000 Total energy: -640.236685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.236685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.708180 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -200.011 Base-Backbone interact. energy: -0.359 local terms energy: -217.907038 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -618.216652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.216652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.810944 (E_RNA) where: Base-Base interactions energy: -407.383 where: short stacking energy: -202.638 Base-Backbone interact. energy: -0.620 local terms energy: -213.807882 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -591.051778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886860 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -184.404 Base-Backbone interact. energy: -0.269 local terms energy: -197.570393 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 2.835 (S_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: 72 Temperature: 1.100000 Total energy: -585.282321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145082 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -183.475 Base-Backbone interact. energy: -0.207 local terms energy: -204.374772 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -536.038220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.038220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804011 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -153.607 Base-Backbone interact. energy: -1.138 local terms energy: -187.947998 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -496.042663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.042663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.405889 (E_RNA) where: Base-Base interactions energy: -315.621 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.878 local terms energy: -181.906856 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -349.232786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.232786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.629393 (E_RNA) where: Base-Base interactions energy: -219.497 where: short stacking energy: -87.798 Base-Backbone interact. energy: -0.943 local terms energy: -130.189621 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 1.397 (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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -293.359194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.359194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.148050 (E_RNA) where: Base-Base interactions energy: -174.117 where: short stacking energy: -76.435 Base-Backbone interact. energy: -0.513 local terms energy: -119.518156 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -333.059278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.059278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.876792 (E_RNA) where: Base-Base interactions energy: -195.468 where: short stacking energy: -91.523 Base-Backbone interact. energy: -0.248 local terms energy: -140.161269 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -643.602502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.602502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.762891 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -184.900 Base-Backbone interact. energy: -0.795 local terms energy: -217.093548 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -636.363979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.363979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.329140 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -183.680 Base-Backbone interact. energy: 0.729 local terms energy: -210.644638 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -614.871382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.530127 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -181.660 Base-Backbone interact. energy: -0.408 local terms energy: -223.749349 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -586.255558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.230164 (E_RNA) where: Base-Base interactions energy: -381.507 where: short stacking energy: -177.992 Base-Backbone interact. energy: 1.103 local terms energy: -207.826674 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 1.975 (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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -571.950786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.950786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887729 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -175.899 Base-Backbone interact. energy: 0.427 local terms energy: -184.807027 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -560.685708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722856 (E_RNA) where: Base-Base interactions energy: -376.571 where: short stacking energy: -167.636 Base-Backbone interact. energy: 0.092 local terms energy: -186.243748 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -473.619949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.619949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.893047 (E_RNA) where: Base-Base interactions energy: -322.684 where: short stacking energy: -128.589 Base-Backbone interact. energy: -0.850 local terms energy: -152.358251 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 2.273 (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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -354.899017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.487236 (E_RNA) where: Base-Base interactions energy: -210.320 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.463 local terms energy: -145.703421 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -307.785428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.785428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.108777 (E_RNA) where: Base-Base interactions energy: -168.940 where: short stacking energy: -73.368 Base-Backbone interact. energy: -0.901 local terms energy: -138.267742 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -8.435 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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -309.298265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.298265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.975393 (E_RNA) where: Base-Base interactions energy: -200.470 where: short stacking energy: -94.788 Base-Backbone interact. energy: -0.612 local terms energy: -110.893890 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -641.733617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.733617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.650090 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -196.740 Base-Backbone interact. energy: -0.696 local terms energy: -217.196014 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -642.199091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.199091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.871378 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -183.845 Base-Backbone interact. energy: -0.564 local terms energy: -220.395342 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 3.672 (S_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: 74 Temperature: 1.000000 Total energy: -611.124947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.124947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.334957 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -186.238 Base-Backbone interact. energy: -0.406 local terms energy: -213.725395 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 2.210 (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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -595.500229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.504563 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.358 local terms energy: -204.891046 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 3.004 (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: 74 Temperature: 1.100000 Total energy: -593.255367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194880 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -178.677 Base-Backbone interact. energy: -0.072 local terms energy: -194.102959 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -518.534151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.534151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330073 (E_RNA) where: Base-Base interactions energy: -336.206 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.076 local terms energy: -184.048627 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -41.826 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -399.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.895657 (E_RNA) where: Base-Base interactions energy: -233.555 where: short stacking energy: -120.999 Base-Backbone interact. energy: 0.391 local terms energy: -167.731420 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -440.617032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.617032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840629 (E_RNA) where: Base-Base interactions energy: -271.662 where: short stacking energy: -133.777 Base-Backbone interact. energy: 2.700 local terms energy: -175.878685 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 4.224 (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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -323.400508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.400508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.503650 (E_RNA) where: Base-Base interactions energy: -202.895 where: short stacking energy: -85.044 Base-Backbone interact. energy: -1.210 local terms energy: -123.398172 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -285.437060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.437060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.317060 (E_RNA) where: Base-Base interactions energy: -153.934 where: short stacking energy: -64.179 Base-Backbone interact. energy: 0.730 local terms energy: -134.113123 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -643.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.752035 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -201.089 Base-Backbone interact. energy: 0.449 local terms energy: -226.136948 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 2.152 (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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -621.951654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.951654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693233 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -182.942 Base-Backbone interact. energy: -0.445 local terms energy: -219.720718 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -59.726 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -618.897513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.897513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.902508 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -180.424 Base-Backbone interact. energy: -0.238 local terms energy: -209.593062 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -592.102394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028158 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -186.938 Base-Backbone interact. energy: -0.064 local terms energy: -214.516476 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -61.994 Dist. restrs. and SS energy: 4.926 (S_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: 75 Temperature: 1.100000 Total energy: -586.936683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852554 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -180.216 Base-Backbone interact. energy: -0.243 local terms energy: -186.536179 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -554.409477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885151 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.230 local terms energy: -200.974184 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -439.262006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.262006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.780868 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -116.840 Base-Backbone interact. energy: -0.284 local terms energy: -173.776466 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 2.519 (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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -347.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.806645 (E_RNA) where: Base-Base interactions energy: -210.760 where: short stacking energy: -90.140 Base-Backbone interact. energy: 5.164 local terms energy: -149.210780 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -340.687238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.332449 (E_RNA) where: Base-Base interactions energy: -197.724 where: short stacking energy: -99.567 Base-Backbone interact. energy: -0.349 local terms energy: -145.259398 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -311.065468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.065468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.437726 (E_RNA) where: Base-Base interactions energy: -175.077 where: short stacking energy: -70.860 Base-Backbone interact. energy: -0.391 local terms energy: -135.969654 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -657.660845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.660845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.183058 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -209.602 Base-Backbone interact. energy: -0.027 local terms energy: -224.648889 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -71.810 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -631.088146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.088146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.542399 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -190.452 Base-Backbone interact. energy: -0.065 local terms energy: -215.109724 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -602.334994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717664 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -191.456 Base-Backbone interact. energy: -0.070 local terms energy: -211.848069 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -593.186036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.821598 (E_RNA) where: Base-Base interactions energy: -385.696 where: short stacking energy: -176.624 Base-Backbone interact. energy: -1.077 local terms energy: -209.048562 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 2.636 (S_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: 76 Temperature: 1.100000 Total energy: -581.629518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684887 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.270 local terms energy: -190.707711 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 2.055 (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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -523.238083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.238083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.296731 (E_RNA) where: Base-Base interactions energy: -340.267 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.341 local terms energy: -184.688797 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -423.151595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.151595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.063269 (E_RNA) where: Base-Base interactions energy: -279.574 where: short stacking energy: -134.942 Base-Backbone interact. energy: -0.197 local terms energy: -146.291862 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 2.912 (S_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: -332.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.143168 (E_RNA) where: Base-Base interactions energy: -202.320 where: short stacking energy: -83.148 Base-Backbone interact. energy: -1.190 local terms energy: -129.632935 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -332.972982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.972982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.687714 (E_RNA) where: Base-Base interactions energy: -195.941 where: short stacking energy: -93.246 Base-Backbone interact. energy: -0.512 local terms energy: -140.235086 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -284.088682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.088682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.384342 (E_RNA) where: Base-Base interactions energy: -160.266 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.623 local terms energy: -123.495649 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -10.301 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -657.220183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.220183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.338413 (E_RNA) where: Base-Base interactions energy: -419.577 where: short stacking energy: -200.052 Base-Backbone interact. energy: -0.579 local terms energy: -239.181846 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -616.438206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.438206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.026511 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -173.959 Base-Backbone interact. energy: 0.663 local terms energy: -206.170570 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -55.241 Dist. restrs. and SS energy: 2.588 (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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -610.811212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.811212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597996 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.954 local terms energy: -218.700568 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 4.787 (S_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: 77 Temperature: 1.050000 Total energy: -605.595166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.595166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.380290 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -175.483 Base-Backbone interact. energy: -1.116 local terms energy: -204.827405 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 1.785 (S_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: 77 Temperature: 1.100000 Total energy: -586.690009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.690009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.796688 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.058 local terms energy: -198.406122 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -57.773 Dist. restrs. and SS energy: 2.107 (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: 77 Temperature: 1.150000 Total energy: -533.552310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.552310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265406 (E_RNA) where: Base-Base interactions energy: -360.960 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.307 local terms energy: -174.998114 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 2.713 (S_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: 77 Temperature: 1.200000 Total energy: -396.663258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.663258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.427535 (E_RNA) where: Base-Base interactions energy: -260.499 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.821 local terms energy: -138.108028 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -347.184730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.184730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.754264 (E_RNA) where: Base-Base interactions energy: -193.750 where: short stacking energy: -96.985 Base-Backbone interact. energy: 0.374 local terms energy: -155.378099 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -17.875 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: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -321.696145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.696145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227770 (E_RNA) where: Base-Base interactions energy: -193.772 where: short stacking energy: -91.119 Base-Backbone interact. energy: -1.050 local terms energy: -129.406250 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -290.113002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.113002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.697404 (E_RNA) where: Base-Base interactions energy: -165.067 where: short stacking energy: -95.163 Base-Backbone interact. energy: 4.862 local terms energy: -131.492326 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -657.595615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.595615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.304716 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -202.615 Base-Backbone interact. energy: -0.134 local terms energy: -225.574823 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -62.407 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -633.006129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.006129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.851898 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -194.425 Base-Backbone interact. energy: -0.485 local terms energy: -220.100101 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -624.398316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.398316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.185229 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -181.935 Base-Backbone interact. energy: -0.206 local terms energy: -211.513809 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 4.787 (S_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: 78 Temperature: 1.050000 Total energy: -591.764309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.791210 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.219 local terms energy: -213.567701 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -63.523 Dist. restrs. and SS energy: 2.027 (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: 78 Temperature: 1.100000 Total energy: -583.381210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993334 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.417 local terms energy: -198.313033 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -510.027163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.738582 (E_RNA) where: Base-Base interactions energy: -326.661 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.982 local terms energy: -185.095436 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 2.711 (S_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: 78 Temperature: 1.200000 Total energy: -403.792740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.792740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.203828 (E_RNA) where: Base-Base interactions energy: -245.014 where: short stacking energy: -106.929 Base-Backbone interact. energy: 0.208 local terms energy: -161.398187 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -368.604959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.604959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845600 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.286 local terms energy: -159.043732 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -335.416651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.416651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.188858 (E_RNA) where: Base-Base interactions energy: -195.371 where: short stacking energy: -80.027 Base-Backbone interact. energy: 0.161 local terms energy: -142.979358 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -290.409335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.409335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.716992 (E_RNA) where: Base-Base interactions energy: -155.182 where: short stacking energy: -78.954 Base-Backbone interact. energy: -1.290 local terms energy: -134.244876 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -639.396134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.396134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.639440 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -196.164 Base-Backbone interact. energy: -0.109 local terms energy: -222.578884 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -635.466687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.466687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.643710 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -187.860 Base-Backbone interact. energy: 0.269 local terms energy: -215.989922 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 2.177 (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: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -606.390590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.156548 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -186.216 Base-Backbone interact. energy: -0.522 local terms energy: -197.792711 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 4.766 (S_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: 79 Temperature: 1.050000 Total energy: -603.404240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.404240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101457 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.015 local terms energy: -208.238753 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -56.904 Dist. restrs. and SS energy: 1.697 (S_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: 79 Temperature: 1.100000 Total energy: -567.452867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.608732 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -155.146 Base-Backbone interact. energy: 0.502 local terms energy: -199.542581 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -520.924634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.924634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.644608 (E_RNA) where: Base-Base interactions energy: -333.856 where: short stacking energy: -153.009 Base-Backbone interact. energy: 2.742 local terms energy: -191.530845 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -369.892880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.892880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.632497 (E_RNA) where: Base-Base interactions energy: -227.116 where: short stacking energy: -98.503 Base-Backbone interact. energy: 2.274 local terms energy: -146.790005 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -360.940966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.940966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.453885 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -105.320 Base-Backbone interact. energy: 0.566 local terms energy: -137.124802 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -332.780348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.780348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.636055 (E_RNA) where: Base-Base interactions energy: -204.022 where: short stacking energy: -86.670 Base-Backbone interact. energy: -2.046 local terms energy: -128.568412 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -276.515694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.515694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.181439 (E_RNA) where: Base-Base interactions energy: -160.636 where: short stacking energy: -88.002 Base-Backbone interact. energy: 0.446 local terms energy: -116.991446 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -14.774 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -648.717982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.717982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.157599 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -213.412 Base-Backbone interact. energy: -1.399 local terms energy: -222.053675 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -635.732540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.732540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.800367 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -188.915 Base-Backbone interact. energy: -0.548 local terms energy: -210.012908 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -621.232448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.232448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.832924 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -182.794 Base-Backbone interact. energy: 2.222 local terms energy: -213.176074 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -586.469964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276526 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.226 local terms energy: -205.259048 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -569.073358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394343 (E_RNA) where: Base-Base interactions energy: -374.784 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.268 local terms energy: -196.342667 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -528.235680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.790612 (E_RNA) where: Base-Base interactions energy: -335.977 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.371 local terms energy: -193.442014 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -394.922625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.922625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.174889 (E_RNA) where: Base-Base interactions energy: -236.409 where: short stacking energy: -106.261 Base-Backbone interact. energy: -0.564 local terms energy: -160.202058 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 2.252 (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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -359.745632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.745632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.712409 (E_RNA) where: Base-Base interactions energy: -221.229 where: short stacking energy: -98.075 Base-Backbone interact. energy: 0.414 local terms energy: -142.896585 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -322.684726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.684726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.965567 (E_RNA) where: Base-Base interactions energy: -186.647 where: short stacking energy: -82.804 Base-Backbone interact. energy: -2.233 local terms energy: -135.086026 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -354.590752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.590752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.694095 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.611 local terms energy: -133.795947 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -634.133371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.133371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.631494 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -202.221 Base-Backbone interact. energy: -0.423 local terms energy: -214.029510 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -647.485596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.485596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.985120 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -200.319 Base-Backbone interact. energy: -0.315 local terms energy: -220.964464 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -613.052854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.052854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.278848 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -178.486 Base-Backbone interact. energy: -0.372 local terms energy: -201.626486 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -603.512906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.512906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.183518 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -185.518 Base-Backbone interact. energy: -0.311 local terms energy: -209.679831 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 4.671 (S_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: 81 Temperature: 1.100000 Total energy: -567.237862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.237862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.969234 (E_RNA) where: Base-Base interactions energy: -381.625 where: short stacking energy: -167.959 Base-Backbone interact. energy: -1.209 local terms energy: -187.135624 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -540.968435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.423034 (E_RNA) where: Base-Base interactions energy: -359.722 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.107 local terms energy: -183.594756 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 2.455 (S_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: 81 Temperature: 1.200000 Total energy: -391.001116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.001116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.392768 (E_RNA) where: Base-Base interactions energy: -226.163 where: short stacking energy: -103.219 Base-Backbone interact. energy: 0.299 local terms energy: -166.528905 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -332.465444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.465444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.630584 (E_RNA) where: Base-Base interactions energy: -192.542 where: short stacking energy: -86.179 Base-Backbone interact. energy: -1.163 local terms energy: -138.926116 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -323.769009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.494830 (E_RNA) where: Base-Base interactions energy: -191.944 where: short stacking energy: -90.747 Base-Backbone interact. energy: 0.091 local terms energy: -134.641484 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -8.916 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -306.246378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.246378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.342338 (E_RNA) where: Base-Base interactions energy: -175.387 where: short stacking energy: -85.587 Base-Backbone interact. energy: -1.175 local terms energy: -132.780527 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -653.462479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.462479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.516468 (E_RNA) where: Base-Base interactions energy: -435.957 where: short stacking energy: -208.061 Base-Backbone interact. energy: -0.570 local terms energy: -221.989671 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -638.585197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.585197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.169425 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -195.109 Base-Backbone interact. energy: -0.106 local terms energy: -215.752462 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -64.628 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -626.733974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.733974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.905611 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -187.627 Base-Backbone interact. energy: -0.075 local terms energy: -208.262135 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 2.172 (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: 82 Temperature: 1.050000 Total energy: -584.333256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627995 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -179.008 Base-Backbone interact. energy: -0.897 local terms energy: -199.576519 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -569.250744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.250744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755303 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -164.337 Base-Backbone interact. energy: 0.725 local terms energy: -193.285665 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -535.958244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089432 (E_RNA) where: Base-Base interactions energy: -351.716 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.226 local terms energy: -187.147216 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -381.612976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.612976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399394 (E_RNA) where: Base-Base interactions energy: -233.878 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.592 local terms energy: -147.929364 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -28.650 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: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -356.539356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.539356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.665049 (E_RNA) where: Base-Base interactions energy: -224.624 where: short stacking energy: -103.785 Base-Backbone interact. energy: 1.437 local terms energy: -133.478490 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -16.993 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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -301.538198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.538198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.920433 (E_RNA) where: Base-Base interactions energy: -174.015 where: short stacking energy: -78.074 Base-Backbone interact. energy: -1.148 local terms energy: -127.757303 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -343.213913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.213913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.238719 (E_RNA) where: Base-Base interactions energy: -231.019 where: short stacking energy: -81.522 Base-Backbone interact. energy: -1.310 local terms energy: -111.909228 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -13.047 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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -648.936180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.936180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.150637 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -206.244 Base-Backbone interact. energy: -0.009 local terms energy: -222.851087 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -641.535868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.535868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.236922 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -198.931 Base-Backbone interact. energy: -0.138 local terms energy: -217.856020 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -620.628590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.628590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.764841 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -194.456 Base-Backbone interact. energy: -1.643 local terms energy: -197.085433 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 2.136 (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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -581.781876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.781876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924535 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -181.670 Base-Backbone interact. energy: 0.516 local terms energy: -190.263051 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -579.847535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.792238 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.625 local terms energy: -195.200352 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -511.949708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.949708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830975 (E_RNA) where: Base-Base interactions energy: -324.158 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.567 local terms energy: -189.106509 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -392.756332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.756332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.692283 (E_RNA) where: Base-Base interactions energy: -222.066 where: short stacking energy: -98.506 Base-Backbone interact. energy: -0.802 local terms energy: -170.824232 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -304.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.335342 (E_RNA) where: Base-Base interactions energy: -185.870 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.756 local terms energy: -118.709869 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -2.812 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -317.856807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.856807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.703993 (E_RNA) where: Base-Base interactions energy: -183.536 where: short stacking energy: -80.193 Base-Backbone interact. energy: -0.588 local terms energy: -136.580593 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -278.172757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.172757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.649934 (E_RNA) where: Base-Base interactions energy: -142.938 where: short stacking energy: -62.240 Base-Backbone interact. energy: 0.190 local terms energy: -135.901926 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -1.384 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -646.046711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.046711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.707218 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -189.776 Base-Backbone interact. energy: -0.118 local terms energy: -226.960901 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 4.661 (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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -630.968781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.968781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.977786 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -197.108 Base-Backbone interact. energy: 0.779 local terms energy: -222.946095 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 3.009 (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: 84 Temperature: 1.000000 Total energy: -604.607628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929966 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.414 local terms energy: -206.806605 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 3.322 (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: 84 Temperature: 1.050000 Total energy: -592.630219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.630219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322726 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -196.592 Base-Backbone interact. energy: 1.426 local terms energy: -185.688311 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -598.463175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763737 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -190.476 Base-Backbone interact. energy: 0.366 local terms energy: -203.988936 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -63.588 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -505.236366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.236366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.343038 (E_RNA) where: Base-Base interactions energy: -315.458 where: short stacking energy: -151.935 Base-Backbone interact. energy: 0.624 local terms energy: -193.508990 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 3.107 (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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -422.935516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.935516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.708778 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.845 local terms energy: -157.362395 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -313.600815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.600815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547467 (E_RNA) where: Base-Base interactions energy: -176.094 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.251 local terms energy: -138.201732 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -300.864872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.864872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.308615 (E_RNA) where: Base-Base interactions energy: -179.552 where: short stacking energy: -80.880 Base-Backbone interact. energy: -1.087 local terms energy: -122.669226 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 2.444 (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: 84 Temperature: 1.350000 Total energy: -302.025970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.025970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.103362 (E_RNA) where: Base-Base interactions energy: -171.331 where: short stacking energy: -77.939 Base-Backbone interact. energy: -1.743 local terms energy: -129.029643 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -11.620 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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -638.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.645038 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -205.858 Base-Backbone interact. energy: -0.317 local terms energy: -226.032591 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -640.103647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.103647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.807900 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -198.815 Base-Backbone interact. energy: -0.183 local terms energy: -223.368787 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 2.704 (S_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: -628.251352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.251352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.016209 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -187.491 Base-Backbone interact. energy: -0.213 local terms energy: -214.558179 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -61.104 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -607.851753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.890217 (E_RNA) where: Base-Base interactions energy: -394.601 where: short stacking energy: -189.232 Base-Backbone interact. energy: -0.164 local terms energy: -215.124906 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -583.529602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.529602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728319 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -178.630 Base-Backbone interact. energy: -0.193 local terms energy: -195.665603 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -513.886433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.997826 (E_RNA) where: Base-Base interactions energy: -335.086 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.321 local terms energy: -180.590986 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -444.332024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.332024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.781971 (E_RNA) where: Base-Base interactions energy: -294.140 where: short stacking energy: -130.821 Base-Backbone interact. energy: -1.820 local terms energy: -150.822061 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -332.216817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.216817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.223812 (E_RNA) where: Base-Base interactions energy: -196.899 where: short stacking energy: -96.845 Base-Backbone interact. energy: -0.436 local terms energy: -136.888286 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -308.119910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.119910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.055522 (E_RNA) where: Base-Base interactions energy: -173.094 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.474 local terms energy: -135.487655 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -279.943205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.943205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.231304 (E_RNA) where: Base-Base interactions energy: -170.935 where: short stacking energy: -80.867 Base-Backbone interact. energy: -1.070 local terms energy: -110.226049 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 2.288 (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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -641.205755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.205755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.505164 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -196.391 Base-Backbone interact. energy: -0.357 local terms energy: -224.815267 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -636.283178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.283178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.733588 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -194.027 Base-Backbone interact. energy: 0.942 local terms energy: -220.874994 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -634.867657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.867657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.139215 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -180.823 Base-Backbone interact. energy: -0.492 local terms energy: -213.318750 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -605.692679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500586 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -184.441 Base-Backbone interact. energy: 0.354 local terms energy: -195.856345 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 1.808 (S_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: 86 Temperature: 1.100000 Total energy: -604.238337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.238337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670709 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.302 local terms energy: -212.054150 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -513.454903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.454903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281285 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -151.629 Base-Backbone interact. energy: 0.995 local terms energy: -191.523960 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -420.686774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.686774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.938975 (E_RNA) where: Base-Base interactions energy: -266.187 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.695 local terms energy: -155.056967 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 1.252 (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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -317.450168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.450168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.288184 (E_RNA) where: Base-Base interactions energy: -179.406 where: short stacking energy: -86.544 Base-Backbone interact. energy: -0.335 local terms energy: -142.546629 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -326.639247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.639247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.565980 (E_RNA) where: Base-Base interactions energy: -192.280 where: short stacking energy: -76.892 Base-Backbone interact. energy: 6.627 local terms energy: -144.913508 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. 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: -274.642366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.642366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.830314 (E_RNA) where: Base-Base interactions energy: -149.117 where: short stacking energy: -63.765 Base-Backbone interact. energy: 0.692 local terms energy: -126.406201 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: 0.582 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -643.981296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.981296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.931326 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -202.635 Base-Backbone interact. energy: -0.073 local terms energy: -225.854826 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -635.198661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.198661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.752828 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -185.628 Base-Backbone interact. energy: -0.503 local terms energy: -211.930170 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -620.974514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.974514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.800557 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -188.730 Base-Backbone interact. energy: -0.437 local terms energy: -209.846566 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -612.244870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.244870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.442916 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -189.950 Base-Backbone interact. energy: 0.689 local terms energy: -211.538243 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -588.987724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644743 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.733 local terms energy: -191.913825 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -516.794171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.794171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487557 (E_RNA) where: Base-Base interactions energy: -325.383 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.985 local terms energy: -192.118796 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -424.716528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.716528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.565667 (E_RNA) where: Base-Base interactions energy: -276.826 where: short stacking energy: -128.278 Base-Backbone interact. energy: 0.843 local terms energy: -151.582439 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 2.849 (S_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: 87 Temperature: 1.250000 Total energy: -322.659188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.659188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072210 (E_RNA) where: Base-Base interactions energy: -192.826 where: short stacking energy: -87.735 Base-Backbone interact. energy: 5.970 local terms energy: -137.215766 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 1.413 (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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -301.992389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.992389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.600719 (E_RNA) where: Base-Base interactions energy: -173.576 where: short stacking energy: -84.750 Base-Backbone interact. energy: -1.707 local terms energy: -129.318539 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -268.283385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.283385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.603922 (E_RNA) where: Base-Base interactions energy: -140.344 where: short stacking energy: -60.593 Base-Backbone interact. energy: 0.140 local terms energy: -131.399439 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -639.906471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.906471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.033480 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -189.433 Base-Backbone interact. energy: -0.653 local terms energy: -221.851720 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -70.115 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -609.953791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.953791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.354927 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.671 local terms energy: -209.400410 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -606.366019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.366019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.312143 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -182.659 Base-Backbone interact. energy: -0.341 local terms energy: -222.272882 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -600.934048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.589755 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.129 local terms energy: -203.226665 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -589.779964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676215 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.636 local terms energy: -195.960804 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -490.149380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.149380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.193163 (E_RNA) where: Base-Base interactions energy: -309.794 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.200 local terms energy: -181.198950 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -445.914825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.914825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.479209 (E_RNA) where: Base-Base interactions energy: -285.709 where: short stacking energy: -128.533 Base-Backbone interact. energy: 0.425 local terms energy: -162.195471 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 1.564 (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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -333.788489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.788489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.708043 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -99.037 Base-Backbone interact. energy: -1.539 local terms energy: -145.200612 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. 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: -324.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.432602 (E_RNA) where: Base-Base interactions energy: -201.221 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.866 local terms energy: -124.346149 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 1.531 (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: 88 Temperature: 1.350000 Total energy: -306.602418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.602418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.195774 (E_RNA) where: Base-Base interactions energy: -192.902 where: short stacking energy: -82.117 Base-Backbone interact. energy: 3.200 local terms energy: -119.493998 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -644.614405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.614405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.050637 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -197.494 Base-Backbone interact. energy: -0.090 local terms energy: -224.924258 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -614.743396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.743396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.015129 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -193.498 Base-Backbone interact. energy: -0.832 local terms energy: -208.918728 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -625.182710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.182710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.372086 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -201.855 Base-Backbone interact. energy: -0.146 local terms energy: -202.198139 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: 2.189 (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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -598.408426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084805 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -194.784 Base-Backbone interact. energy: -0.229 local terms energy: -212.625656 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -568.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495342 (E_RNA) where: Base-Base interactions energy: -373.343 where: short stacking energy: -171.333 Base-Backbone interact. energy: 0.647 local terms energy: -197.799649 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -523.955759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.955759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.090293 (E_RNA) where: Base-Base interactions energy: -342.049 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.740 local terms energy: -183.300647 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -477.283674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.283674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.195527 (E_RNA) where: Base-Base interactions energy: -309.822 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.450 local terms energy: -170.923989 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -339.141203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.141203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.611367 (E_RNA) where: Base-Base interactions energy: -184.610 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.629 local terms energy: -156.371785 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -341.944971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.944971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919620 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -95.965 Base-Backbone interact. energy: 2.193 local terms energy: -121.606073 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. 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: -300.834305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.834305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.595037 (E_RNA) where: Base-Base interactions energy: -164.891 where: short stacking energy: -70.385 Base-Backbone interact. energy: 1.784 local terms energy: -139.487210 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -643.513210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.513210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.143989 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -217.370 Base-Backbone interact. energy: -0.173 local terms energy: -211.592578 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 2.631 (S_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: 90 Temperature: 0.950000 Total energy: -635.621635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.621635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.472366 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -205.505 Base-Backbone interact. energy: -0.031 local terms energy: -213.275108 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -65.756 Dist. restrs. and SS energy: 2.851 (S_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: 90 Temperature: 1.000000 Total energy: -604.305509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.305509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724875 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -171.886 Base-Backbone interact. energy: 0.277 local terms energy: -212.488619 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -57.900 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -599.240565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518232 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -184.705 Base-Backbone interact. energy: -0.525 local terms energy: -200.854528 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 1.278 (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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -603.726991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.726991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.547852 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -179.212 Base-Backbone interact. energy: -0.198 local terms energy: -191.947980 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -512.537941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.537941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.230503 (E_RNA) where: Base-Base interactions energy: -333.145 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.286 local terms energy: -184.799895 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -467.788138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.788138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683397 (E_RNA) where: Base-Base interactions energy: -304.904 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.227 local terms energy: -164.552481 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -323.726474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.573449 (E_RNA) where: Base-Base interactions energy: -193.054 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.918 local terms energy: -134.600971 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -302.791849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.791849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.810120 (E_RNA) where: Base-Base interactions energy: -166.496 where: short stacking energy: -79.164 Base-Backbone interact. energy: -1.692 local terms energy: -138.621969 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -333.271016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.271016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.759152 (E_RNA) where: Base-Base interactions energy: -187.077 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.661 local terms energy: -146.021265 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -16.815 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -638.432253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.432253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.693473 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -190.722 Base-Backbone interact. energy: -0.143 local terms energy: -221.022695 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -63.241 Dist. restrs. and SS energy: 2.261 (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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -625.815227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.815227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.587543 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -183.897 Base-Backbone interact. energy: -0.324 local terms energy: -208.633733 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -57.453 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -628.388148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.388148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.484875 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -190.117 Base-Backbone interact. energy: -0.048 local terms energy: -211.285199 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -609.707443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.707443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.482527 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -190.481 Base-Backbone interact. energy: -0.166 local terms energy: -200.317875 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -593.145056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.145056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109410 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -172.962 Base-Backbone interact. energy: 1.416 local terms energy: -209.609545 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -59.965 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -505.717947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.717947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.576925 (E_RNA) where: Base-Base interactions energy: -346.918 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.320 local terms energy: -163.339358 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 4.859 (S_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: 91 Temperature: 1.200000 Total energy: -407.382529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.382529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.863196 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -102.785 Base-Backbone interact. energy: 2.802 local terms energy: -155.740976 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 1.481 (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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -326.941413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.630669 (E_RNA) where: Base-Base interactions energy: -183.475 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.995 local terms energy: -144.160523 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -273.825697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.825697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.076973 (E_RNA) where: Base-Base interactions energy: -141.553 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.797 local terms energy: -139.726531 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 8.251 (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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -334.875968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.875968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.478212 (E_RNA) where: Base-Base interactions energy: -201.098 where: short stacking energy: -91.894 Base-Backbone interact. energy: 3.647 local terms energy: -141.027619 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -636.272039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.272039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.955997 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -194.232 Base-Backbone interact. energy: -0.244 local terms energy: -215.673447 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -630.878089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.878089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.801127 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -193.317 Base-Backbone interact. energy: -0.282 local terms energy: -217.188192 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -620.474857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.474857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.903258 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -184.904 Base-Backbone interact. energy: -0.071 local terms energy: -207.736389 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -593.427009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634937 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -182.641 Base-Backbone interact. energy: -0.155 local terms energy: -200.712497 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -586.687022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.315473 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -175.945 Base-Backbone interact. energy: -1.250 local terms energy: -194.654028 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -56.541 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -473.725437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.725437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992463 (E_RNA) where: Base-Base interactions energy: -304.316 where: short stacking energy: -116.015 Base-Backbone interact. energy: -1.090 local terms energy: -170.586522 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -396.991466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.991466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.082113 (E_RNA) where: Base-Base interactions energy: -245.046 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.129 local terms energy: -153.907798 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -328.469441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.469441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.157527 (E_RNA) where: Base-Base interactions energy: -186.996 where: short stacking energy: -101.230 Base-Backbone interact. energy: 0.539 local terms energy: -149.700568 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 7.688 (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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -328.163421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.163421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.159119 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -94.939 Base-Backbone interact. energy: 0.743 local terms energy: -130.033423 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -241.264857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.264857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.638416 (E_RNA) where: Base-Base interactions energy: -114.282 where: short stacking energy: -58.579 Base-Backbone interact. energy: -1.061 local terms energy: -128.295609 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -638.839576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.839576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.143233 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -201.362 Base-Backbone interact. energy: -0.577 local terms energy: -223.843751 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 2.304 (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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -630.407247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.407247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.711872 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -184.760 Base-Backbone interact. energy: -0.359 local terms energy: -223.578953 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -620.377138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.377138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.272663 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -198.677 Base-Backbone interact. energy: -0.085 local terms energy: -211.775667 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 1.896 (S_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: 93 Temperature: 1.050000 Total energy: -591.092256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116136 (E_RNA) where: Base-Base interactions energy: -391.604 where: short stacking energy: -180.787 Base-Backbone interact. energy: 1.349 local terms energy: -202.861766 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -556.733363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.634375 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.988 local terms energy: -190.240793 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -528.797791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621978 (E_RNA) where: Base-Base interactions energy: -355.802 where: short stacking energy: -156.481 Base-Backbone interact. energy: -1.443 local terms energy: -174.377586 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -360.118753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.118753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.001139 (E_RNA) where: Base-Base interactions energy: -216.156 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.934 local terms energy: -143.911621 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -16.885 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -348.195251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.195251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.506951 (E_RNA) where: Base-Base interactions energy: -206.983 where: short stacking energy: -87.344 Base-Backbone interact. energy: -1.083 local terms energy: -141.440888 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 1.312 (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: 93 Temperature: 1.300000 Total energy: -330.546621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.401461 (E_RNA) where: Base-Base interactions energy: -199.681 where: short stacking energy: -91.331 Base-Backbone interact. energy: 0.021 local terms energy: -131.741481 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -257.095582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.095582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.731446 (E_RNA) where: Base-Base interactions energy: -128.834 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.210 local terms energy: -129.687211 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -638.016530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.016530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.899575 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -200.982 Base-Backbone interact. energy: -0.013 local terms energy: -214.600877 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 2.883 (S_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: 94 Temperature: 0.950000 Total energy: -630.240923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.240923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.437880 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -199.501 Base-Backbone interact. energy: -0.055 local terms energy: -210.623794 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -624.055443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.055443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.652874 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -201.989 Base-Backbone interact. energy: 0.046 local terms energy: -205.472686 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -607.412360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.412360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504620 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -175.386 Base-Backbone interact. energy: -1.283 local terms energy: -206.174503 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 2.092 (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: 94 Temperature: 1.100000 Total energy: -536.011504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.011504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.106475 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.681 local terms energy: -181.233976 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 3.095 (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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -590.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388471 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -175.810 Base-Backbone interact. energy: 0.218 local terms energy: -192.116673 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -57.871 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -399.485601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.485601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.181606 (E_RNA) where: Base-Base interactions energy: -255.690 where: short stacking energy: -111.959 Base-Backbone interact. energy: -0.205 local terms energy: -145.286476 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -323.636040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.636040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.731678 (E_RNA) where: Base-Base interactions energy: -192.556 where: short stacking energy: -89.833 Base-Backbone interact. energy: -0.139 local terms energy: -132.037078 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. 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: -345.763841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.763841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.469281 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.050 local terms energy: -150.095748 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -237.760497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.760497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.917058 (E_RNA) where: Base-Base interactions energy: -129.087 where: short stacking energy: -59.910 Base-Backbone interact. energy: -1.209 local terms energy: -111.620701 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 4.157 (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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -639.179826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.099377 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -189.641 Base-Backbone interact. energy: -0.116 local terms energy: -230.216348 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: 1.920 (S_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: 95 Temperature: 0.950000 Total energy: -638.698306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.698306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.341479 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.316 local terms energy: -234.526141 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 2.643 (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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -634.001668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.001668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.636349 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -191.364 Base-Backbone interact. energy: -0.092 local terms energy: -217.058798 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -609.066044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.066044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825909 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -181.794 Base-Backbone interact. energy: -0.293 local terms energy: -197.967870 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -57.229 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. 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: -538.640432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.224357 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.454 local terms energy: -192.173652 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -567.495316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290429 (E_RNA) where: Base-Base interactions energy: -381.143 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.413 local terms energy: -188.734539 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 2.795 (S_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: 95 Temperature: 1.200000 Total energy: -376.136509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.136509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.389513 (E_RNA) where: Base-Base interactions energy: -227.519 where: short stacking energy: -109.371 Base-Backbone interact. energy: 0.288 local terms energy: -150.157730 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -364.822548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.822548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.258793 (E_RNA) where: Base-Base interactions energy: -221.137 where: short stacking energy: -111.466 Base-Backbone interact. energy: 0.822 local terms energy: -146.943662 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -311.139105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.139105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.478952 (E_RNA) where: Base-Base interactions energy: -185.164 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.698 local terms energy: -126.616950 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -251.029104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.029104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.765708 (E_RNA) where: Base-Base interactions energy: -148.210 where: short stacking energy: -75.888 Base-Backbone interact. energy: -1.146 local terms energy: -121.409895 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 19.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -634.642126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.642126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.554520 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -185.444 Base-Backbone interact. energy: -0.562 local terms energy: -218.009284 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -634.017896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.017896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.483988 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -181.417 Base-Backbone interact. energy: -0.996 local terms energy: -227.267587 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -63.156 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -621.888555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.888555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.272262 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -185.481 Base-Backbone interact. energy: -0.260 local terms energy: -202.962759 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -603.121271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.121271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384518 (E_RNA) where: Base-Base interactions energy: -399.304 where: short stacking energy: -178.979 Base-Backbone interact. energy: -0.486 local terms energy: -205.594340 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -590.010620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.010620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818509 (E_RNA) where: Base-Base interactions energy: -388.516 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.371 local terms energy: -203.932009 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -522.665288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.090868 (E_RNA) where: Base-Base interactions energy: -346.497 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.351 local terms energy: -178.242893 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -382.114691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.504290 (E_RNA) where: Base-Base interactions energy: -233.545 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.879 local terms energy: -150.079908 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 2.390 (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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -334.683041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.683041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.258560 (E_RNA) where: Base-Base interactions energy: -199.529 where: short stacking energy: -81.760 Base-Backbone interact. energy: -0.842 local terms energy: -134.887954 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -319.821050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.821050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.330444 (E_RNA) where: Base-Base interactions energy: -190.034 where: short stacking energy: -80.614 Base-Backbone interact. energy: -0.791 local terms energy: -131.505031 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -266.693838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.693838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.935243 (E_RNA) where: Base-Base interactions energy: -149.933 where: short stacking energy: -77.328 Base-Backbone interact. energy: 0.143 local terms energy: -118.145277 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -640.605856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.605856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.462800 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -197.669 Base-Backbone interact. energy: -0.112 local terms energy: -213.730852 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -625.981823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.981823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.758857 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -193.933 Base-Backbone interact. energy: -0.643 local terms energy: -195.576899 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: 1.777 (S_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: -616.271639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.271639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.472423 (E_RNA) where: Base-Base interactions energy: -397.065 where: short stacking energy: -180.978 Base-Backbone interact. energy: -0.067 local terms energy: -221.340290 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -596.331385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503981 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -161.528 Base-Backbone interact. energy: -1.302 local terms energy: -201.006833 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 2.173 (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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -587.136879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.136879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.618397 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.592 local terms energy: -191.818983 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -530.919096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.919096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.239372 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -183.324063 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -391.746150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.746150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.951381 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -104.652 Base-Backbone interact. energy: 0.929 local terms energy: -149.489087 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 1.205 (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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -355.893569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.893569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.565434 (E_RNA) where: Base-Base interactions energy: -223.995 where: short stacking energy: -106.561 Base-Backbone interact. energy: -1.762 local terms energy: -133.808349 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -303.986412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.986412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.497118 (E_RNA) where: Base-Base interactions energy: -175.633 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.523 local terms energy: -128.341923 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -312.432899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.432899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.832406 (E_RNA) where: Base-Base interactions energy: -186.642 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.693 local terms energy: -125.497675 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -10.567 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -649.873100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.873100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.358159 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -193.030 Base-Backbone interact. energy: -0.475 local terms energy: -216.705984 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -634.441167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.441167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.117637 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -191.507 Base-Backbone interact. energy: -0.517 local terms energy: -217.619686 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -612.466223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.466223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.155309 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -192.589 Base-Backbone interact. energy: -0.208 local terms energy: -201.530778 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -611.730138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.730138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059391 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -179.521 Base-Backbone interact. energy: 0.499 local terms energy: -206.485510 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: 2.329 (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: 98 Temperature: 1.100000 Total energy: -576.171676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581471 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -168.744 Base-Backbone interact. energy: -1.278 local terms energy: -195.323625 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -544.045937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.045937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.664379 (E_RNA) where: Base-Base interactions energy: -360.681 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.190 local terms energy: -185.793410 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 2.618 (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: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -373.140893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.140893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.473916 (E_RNA) where: Base-Base interactions energy: -218.083 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.161 local terms energy: -157.230342 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -387.828672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.828672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454127 (E_RNA) where: Base-Base interactions energy: -245.861 where: short stacking energy: -117.406 Base-Backbone interact. energy: -0.382 local terms energy: -144.211551 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -271.152286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.152286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.312212 (E_RNA) where: Base-Base interactions energy: -158.070 where: short stacking energy: -78.760 Base-Backbone interact. energy: -1.541 local terms energy: -116.700490 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -282.384451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.384451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.269521 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.360 local terms energy: -127.764787 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -650.479460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.479460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.731378 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.702 local terms energy: -209.221514 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -58.462 Dist. restrs. and SS energy: 2.252 (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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -613.353082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.353082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.145847 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -196.094 Base-Backbone interact. energy: -0.204 local terms energy: -202.585876 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -64.412 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -609.195222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.010471 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -184.791 Base-Backbone interact. energy: 0.247 local terms energy: -199.414702 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -615.183702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.183702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.949973 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -182.020 Base-Backbone interact. energy: -0.908 local terms energy: -214.383581 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -607.169554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.169554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.695161 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -185.703 Base-Backbone interact. energy: -0.719 local terms energy: -209.188173 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -509.762072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.762072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.767400 (E_RNA) where: Base-Base interactions energy: -332.794 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.475 local terms energy: -178.498222 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 2.005 (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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -392.686308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.686308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.172806 (E_RNA) where: Base-Base interactions energy: -265.526 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.657 local terms energy: -126.989029 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -16.384 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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -393.695162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.695162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.366082 (E_RNA) where: Base-Base interactions energy: -240.244 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.147 local terms energy: -158.975551 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -255.027719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.027719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.671509 (E_RNA) where: Base-Base interactions energy: -135.277 where: short stacking energy: -79.269 Base-Backbone interact. energy: 0.177 local terms energy: -124.571135 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. 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: -283.655661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.655661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.722460 (E_RNA) where: Base-Base interactions energy: -174.993 where: short stacking energy: -83.186 Base-Backbone interact. energy: 2.617 local terms energy: -117.346140 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 6.067 (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: 100 Temperature: 0.900000 Total energy: -668.409178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.409178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.818789 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -197.655 Base-Backbone interact. energy: -0.074 local terms energy: -228.280664 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: 1.410 (S_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: 100 Temperature: 0.950000 Total energy: -641.058733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.058733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.224300 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -188.109 Base-Backbone interact. energy: -1.353 local terms energy: -219.359506 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -620.624796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.624796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.174931 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -193.108 Base-Backbone interact. energy: -0.588 local terms energy: -199.965295 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -616.461778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.461778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.782751 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -175.817 Base-Backbone interact. energy: 0.112 local terms energy: -217.095551 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -528.883196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.883196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.232884 (E_RNA) where: Base-Base interactions energy: -341.743 where: short stacking energy: -152.562 Base-Backbone interact. energy: -1.214 local terms energy: -188.276109 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -560.641375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787817 (E_RNA) where: Base-Base interactions energy: -367.685 where: short stacking energy: -176.256 Base-Backbone interact. energy: -0.853 local terms energy: -195.250099 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 3.146 (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: 100 Temperature: 1.200000 Total energy: -362.818889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.818889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985894 (E_RNA) where: Base-Base interactions energy: -233.986 where: short stacking energy: -103.486 Base-Backbone interact. energy: -1.194 local terms energy: -128.805491 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 1.167 (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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -365.626170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.626170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.346385 (E_RNA) where: Base-Base interactions energy: -210.935 where: short stacking energy: -85.843 Base-Backbone interact. energy: -1.082 local terms energy: -155.329732 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -296.236491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.236491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.003715 (E_RNA) where: Base-Base interactions energy: -170.946 where: short stacking energy: -71.784 Base-Backbone interact. energy: -0.933 local terms energy: -126.124800 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -298.067595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.189452 (E_RNA) where: Base-Base interactions energy: -166.983 where: short stacking energy: -92.569 Base-Backbone interact. energy: -0.671 local terms energy: -130.535423 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -7.586 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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -657.118012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.118012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.435284 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -187.259 Base-Backbone interact. energy: -0.239 local terms energy: -218.947499 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -635.441805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.441805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.017836 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -198.141 Base-Backbone interact. energy: -0.001 local terms energy: -214.876707 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 2.576 (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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -627.697724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.697724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.983311 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -198.212 Base-Backbone interact. energy: -0.428 local terms energy: -211.708442 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -613.033895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.033895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.705041 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -192.177 Base-Backbone interact. energy: -0.686 local terms energy: -202.139663 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -59.839 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. 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: -544.969463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.969463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.393183 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -170.774 Base-Backbone interact. energy: -1.969 local terms energy: -183.477382 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -554.699813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.183628 (E_RNA) where: Base-Base interactions energy: -372.836 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.211 local terms energy: -186.136333 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 4.484 (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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -394.376419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.376419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.292750 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.596 local terms energy: -151.226531 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -404.263293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.263293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327325 (E_RNA) where: Base-Base interactions energy: -252.773 where: short stacking energy: -100.992 Base-Backbone interact. energy: -0.679 local terms energy: -152.874688 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 2.064 (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: 101 Temperature: 1.300000 Total energy: -300.257615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.257615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.291031 (E_RNA) where: Base-Base interactions energy: -180.613 where: short stacking energy: -82.887 Base-Backbone interact. energy: -0.354 local terms energy: -119.323746 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -6.356 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -309.786162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.786162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.460888 (E_RNA) where: Base-Base interactions energy: -184.949 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.694 local terms energy: -124.817374 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -650.449023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.449023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.216329 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -205.815 Base-Backbone interact. energy: -0.169 local terms energy: -228.844951 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -644.147367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.147367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.204230 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -208.059 Base-Backbone interact. energy: 4.322 local terms energy: -230.263625 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -66.347 Dist. restrs. and SS energy: 2.057 (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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -648.302545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.302545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.712758 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -203.673 Base-Backbone interact. energy: -0.122 local terms energy: -224.191304 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -608.382300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.137498 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -192.807 Base-Backbone interact. energy: -1.620 local terms energy: -211.090807 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 2.755 (S_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: 102 Temperature: 1.100000 Total energy: -517.501057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.501057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649361 (E_RNA) where: Base-Base interactions energy: -347.328 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.255 local terms energy: -181.065613 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 11.148 (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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -517.698786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.698786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.718983 (E_RNA) where: Base-Base interactions energy: -347.499 where: short stacking energy: -153.893 Base-Backbone interact. energy: 0.137 local terms energy: -173.357877 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 3.020 (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: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -403.737150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.737150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.302117 (E_RNA) where: Base-Base interactions energy: -250.339 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.459 local terms energy: -153.504076 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -350.076391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.076391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.197242 (E_RNA) where: Base-Base interactions energy: -211.362 where: short stacking energy: -87.493 Base-Backbone interact. energy: 0.943 local terms energy: -140.778053 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -14.666 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -342.254190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.254190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.186156 (E_RNA) where: Base-Base interactions energy: -211.228 where: short stacking energy: -80.661 Base-Backbone interact. energy: -0.442 local terms energy: -131.515821 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -323.435248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.435248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.497459 (E_RNA) where: Base-Base interactions energy: -177.055 where: short stacking energy: -82.203 Base-Backbone interact. energy: 4.392 local terms energy: -150.834687 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -648.322758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.322758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.487086 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -194.836 Base-Backbone interact. energy: -0.153 local terms energy: -227.033049 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 2.164 (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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -640.397957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.397957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.264428 (E_RNA) where: Base-Base interactions energy: -425.229 where: short stacking energy: -202.115 Base-Backbone interact. energy: -0.847 local terms energy: -216.188459 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -62.803 Dist. restrs. and SS energy: 1.866 (S_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: 103 Temperature: 1.000000 Total energy: -601.722046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617031 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -188.372 Base-Backbone interact. energy: -0.088 local terms energy: -198.270568 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -600.300449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386393 (E_RNA) where: Base-Base interactions energy: -402.139 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.012 local terms energy: -201.235291 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 3.086 (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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -526.243625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.724154 (E_RNA) where: Base-Base interactions energy: -351.023 where: short stacking energy: -142.558 Base-Backbone interact. energy: -1.384 local terms energy: -181.317490 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 7.481 (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: 103 Temperature: 1.150000 Total energy: -516.692408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.692408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.111916 (E_RNA) where: Base-Base interactions energy: -335.955 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.689 local terms energy: -181.467595 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 1.420 (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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -369.794380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.753176 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -104.053 Base-Backbone interact. energy: -0.600 local terms energy: -141.838453 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 2.959 (S_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: -339.424347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.424347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.312280 (E_RNA) where: Base-Base interactions energy: -209.711 where: short stacking energy: -86.563 Base-Backbone interact. energy: -1.204 local terms energy: -132.397272 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -351.644191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.644191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.788157 (E_RNA) where: Base-Base interactions energy: -212.626 where: short stacking energy: -99.875 Base-Backbone interact. energy: 4.273 local terms energy: -144.435439 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 1.144 (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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -297.241863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.241863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.983196 (E_RNA) where: Base-Base interactions energy: -178.730 where: short stacking energy: -87.383 Base-Backbone interact. energy: 0.254 local terms energy: -119.507064 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -644.414873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.414873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.613485 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -195.498 Base-Backbone interact. energy: -0.053 local terms energy: -226.254001 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: 2.199 (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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -627.405282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.405282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.003569 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -177.492 Base-Backbone interact. energy: -0.090 local terms energy: -231.079969 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -613.111185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.111185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.211195 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -186.708 Base-Backbone interact. energy: -1.461 local terms energy: -206.029192 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -58.881 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -586.612884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.612884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.930780 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -174.759 Base-Backbone interact. energy: -0.772 local terms energy: -185.818370 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -543.688389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.688389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633034 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -151.389 Base-Backbone interact. energy: 2.337 local terms energy: -175.250127 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -556.145434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558230 (E_RNA) where: Base-Base interactions energy: -376.276 where: short stacking energy: -179.584 Base-Backbone interact. energy: -0.468 local terms energy: -181.814207 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -344.759124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.759124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.456246 (E_RNA) where: Base-Base interactions energy: -208.456 where: short stacking energy: -92.417 Base-Backbone interact. energy: 0.953 local terms energy: -138.953250 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -354.415587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.279678 (E_RNA) where: Base-Base interactions energy: -218.145 where: short stacking energy: -85.153 Base-Backbone interact. energy: 0.079 local terms energy: -139.214530 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -310.540603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.540603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.009029 (E_RNA) where: Base-Base interactions energy: -164.653 where: short stacking energy: -78.638 Base-Backbone interact. energy: 0.881 local terms energy: -148.237834 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -315.874946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.874946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.428356 (E_RNA) where: Base-Base interactions energy: -197.766 where: short stacking energy: -89.682 Base-Backbone interact. energy: 1.043 local terms energy: -119.705865 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -647.716607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.716607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.358038 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -209.870 Base-Backbone interact. energy: -0.265 local terms energy: -218.963499 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -67.321 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -635.111808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.111808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.500481 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -189.714 Base-Backbone interact. energy: -0.477 local terms energy: -209.571611 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -60.133 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -619.305607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.305607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.683975 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -182.721 Base-Backbone interact. energy: -0.012 local terms energy: -221.981384 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -66.418 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -614.414511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.414511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.169234 (E_RNA) where: Base-Base interactions energy: -420.665 where: short stacking energy: -191.221 Base-Backbone interact. energy: -0.482 local terms energy: -195.022448 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: 1.755 (S_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: 105 Temperature: 1.100000 Total energy: -543.081377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.831910 (E_RNA) where: Base-Base interactions energy: -351.623 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.397 local terms energy: -199.812181 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -563.731595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310084 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.237 local terms energy: -194.821433 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -377.705028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.705028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.160077 (E_RNA) where: Base-Base interactions energy: -220.599 where: short stacking energy: -105.032 Base-Backbone interact. energy: -1.555 local terms energy: -156.005605 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -354.303530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.303530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.622283 (E_RNA) where: Base-Base interactions energy: -206.541 where: short stacking energy: -101.852 Base-Backbone interact. energy: 0.122 local terms energy: -153.203641 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -336.076316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.076316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.617214 (E_RNA) where: Base-Base interactions energy: -209.665 where: short stacking energy: -81.634 Base-Backbone interact. energy: 0.973 local terms energy: -127.924832 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -296.087048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.087048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.593932 (E_RNA) where: Base-Base interactions energy: -176.449 where: short stacking energy: -78.419 Base-Backbone interact. energy: 0.295 local terms energy: -125.439550 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -644.588265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.588265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.011841 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -197.889 Base-Backbone interact. energy: -0.287 local terms energy: -230.419235 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -68.324 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -628.217722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.217722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.692574 (E_RNA) where: Base-Base interactions energy: -398.017 where: short stacking energy: -185.547 Base-Backbone interact. energy: 0.687 local terms energy: -233.362601 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -624.044360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.044360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.710563 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -188.376 Base-Backbone interact. energy: 0.300 local terms energy: -210.468620 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: 2.666 (S_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: 106 Temperature: 1.050000 Total energy: -610.389588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.389588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.999172 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -189.329 Base-Backbone interact. energy: 1.610 local terms energy: -209.912544 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. 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: -576.287141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352904 (E_RNA) where: Base-Base interactions energy: -378.541 where: short stacking energy: -165.246 Base-Backbone interact. energy: 1.692 local terms energy: -201.504001 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -523.299829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.299829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456192 (E_RNA) where: Base-Base interactions energy: -349.237 where: short stacking energy: -137.835 Base-Backbone interact. energy: -1.568 local terms energy: -183.651198 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 11.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -378.442959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.442959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.047487 (E_RNA) where: Base-Base interactions energy: -220.396 where: short stacking energy: -101.507 Base-Backbone interact. energy: -1.581 local terms energy: -157.070922 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -377.065541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.065541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.469644 (E_RNA) where: Base-Base interactions energy: -219.043 where: short stacking energy: -95.030 Base-Backbone interact. energy: -2.151 local terms energy: -157.276178 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -14.144 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: 106 Temperature: 1.300000 Total energy: -310.706033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.706033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.275922 (E_RNA) where: Base-Base interactions energy: -202.694 where: short stacking energy: -94.473 Base-Backbone interact. energy: -1.085 local terms energy: -108.496771 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -15.013 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -309.387921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.137528 (E_RNA) where: Base-Base interactions energy: -187.420 where: short stacking energy: -85.520 Base-Backbone interact. energy: -0.546 local terms energy: -125.171326 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -639.318800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.318800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.015918 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -187.229 Base-Backbone interact. energy: -1.037 local terms energy: -226.396498 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: 2.697 (S_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: 107 Temperature: 0.950000 Total energy: -642.514273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.514273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.761897 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -201.060 Base-Backbone interact. energy: -0.700 local terms energy: -217.341456 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -622.336308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.336308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.974277 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -184.490 Base-Backbone interact. energy: -0.538 local terms energy: -214.918338 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 1.638 (S_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: 107 Temperature: 1.050000 Total energy: -604.718456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791709 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -185.176 Base-Backbone interact. energy: -0.142 local terms energy: -207.278574 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 3.073 (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: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -544.370619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.370619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273784 (E_RNA) where: Base-Base interactions energy: -363.862 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.092 local terms energy: -183.320131 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -522.857977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.857977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.922465 (E_RNA) where: Base-Base interactions energy: -343.965 where: short stacking energy: -149.026 Base-Backbone interact. energy: 0.139 local terms energy: -182.096229 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 3.064 (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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -330.157769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.157769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.337003 (E_RNA) where: Base-Base interactions energy: -187.694 where: short stacking energy: -85.277 Base-Backbone interact. energy: -1.089 local terms energy: -143.554258 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 2.179 (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: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -363.386753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.386753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.433479 (E_RNA) where: Base-Base interactions energy: -218.287 where: short stacking energy: -88.874 Base-Backbone interact. energy: 5.857 local terms energy: -153.003981 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 2.047 (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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -335.296873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.296873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.649475 (E_RNA) where: Base-Base interactions energy: -212.860 where: short stacking energy: -83.355 Base-Backbone interact. energy: -1.336 local terms energy: -122.452576 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -287.220665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.220665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.743392 (E_RNA) where: Base-Base interactions energy: -167.937 where: short stacking energy: -72.567 Base-Backbone interact. energy: 5.009 local terms energy: -126.815320 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -10.861 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -665.006216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.006216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.940515 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -205.963 Base-Backbone interact. energy: -0.811 local terms energy: -227.426586 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -626.301481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.301481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.542982 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -186.378 Base-Backbone interact. energy: -0.337 local terms energy: -218.481918 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 2.242 (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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -633.615436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.615436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.827522 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -187.067 Base-Backbone interact. energy: -2.880 local terms energy: -204.714849 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 2.212 (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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -586.403843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540958 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -162.482 Base-Backbone interact. energy: 0.023 local terms energy: -188.756477 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 2.137 (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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -577.018333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575007 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.477 local terms energy: -192.751544 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -520.687728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.687728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464963 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.377 local terms energy: -184.919369 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -356.495718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.495718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.879072 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -108.013 Base-Backbone interact. energy: 1.781 local terms energy: -133.006412 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -326.714193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.714193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.977747 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -108.504 Base-Backbone interact. energy: -0.563 local terms energy: -128.907032 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -348.680897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.680897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.144363 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -98.143 Base-Backbone interact. energy: -0.081 local terms energy: -160.477267 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -320.657840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.657840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.375777 (E_RNA) where: Base-Base interactions energy: -191.781 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.447 local terms energy: -131.147647 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -649.822276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.822276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.967147 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -199.039 Base-Backbone interact. energy: -0.214 local terms energy: -226.443179 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -637.914581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.914581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.775281 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -191.984 Base-Backbone interact. energy: -0.533 local terms energy: -205.916040 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -607.897335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.897335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.469251 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -181.568 Base-Backbone interact. energy: -0.170 local terms energy: -217.054748 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -612.563747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.017894 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -192.036 Base-Backbone interact. energy: 1.870 local terms energy: -207.339422 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -587.997067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.172439 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.095 local terms energy: -212.443637 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -551.899455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073195 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -156.690 Base-Backbone interact. energy: -1.960 local terms energy: -176.217060 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 3.174 (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: 109 Temperature: 1.200000 Total energy: -390.042824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.042824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.119835 (E_RNA) where: Base-Base interactions energy: -237.164 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.776 local terms energy: -155.179553 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -377.222661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.222661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522357 (E_RNA) where: Base-Base interactions energy: -238.487 where: short stacking energy: -111.908 Base-Backbone interact. energy: 0.051 local terms energy: -142.086301 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -311.533681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.533681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.610119 (E_RNA) where: Base-Base interactions energy: -175.992 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.727 local terms energy: -134.891291 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -302.176709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.176709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.727068 (E_RNA) where: Base-Base interactions energy: -175.263 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.557 local terms energy: -130.906694 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -651.649534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.649534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.883757 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -197.440 Base-Backbone interact. energy: -0.074 local terms energy: -219.263985 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -639.363097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.363097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.672280 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -192.111 Base-Backbone interact. energy: -0.227 local terms energy: -220.700229 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -604.587243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.587243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484364 (E_RNA) where: Base-Base interactions energy: -385.400 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.391 local terms energy: -223.693285 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 4.897 (S_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: 110 Temperature: 1.050000 Total energy: -602.967846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732591 (E_RNA) where: Base-Base interactions energy: -389.692 where: short stacking energy: -181.181 Base-Backbone interact. energy: -0.247 local terms energy: -218.793054 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 5.765 (S_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: 110 Temperature: 1.100000 Total energy: -590.013332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781221 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.562 local terms energy: -209.540992 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -490.196103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.196103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.932001 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -141.155 Base-Backbone interact. energy: 0.075 local terms energy: -157.557101 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 4.736 (S_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: 110 Temperature: 1.200000 Total energy: -389.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.819930 (E_RNA) where: Base-Base interactions energy: -238.269 where: short stacking energy: -110.910 Base-Backbone interact. energy: -1.363 local terms energy: -152.187627 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -353.201472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.201472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.540319 (E_RNA) where: Base-Base interactions energy: -210.887 where: short stacking energy: -88.945 Base-Backbone interact. energy: -0.558 local terms energy: -147.095612 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -312.341711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.341711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.829870 (E_RNA) where: Base-Base interactions energy: -185.611 where: short stacking energy: -92.454 Base-Backbone interact. energy: 0.023 local terms energy: -131.242039 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -293.001355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.001355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.257429 (E_RNA) where: Base-Base interactions energy: -172.385 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.334 local terms energy: -120.538615 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -650.261698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.261698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.574887 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -199.951 Base-Backbone interact. energy: -0.032 local terms energy: -220.057811 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -643.001278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.001278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.367870 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -209.279 Base-Backbone interact. energy: -0.787 local terms energy: -218.524349 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -631.791006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.791006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.010273 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -190.801 Base-Backbone interact. energy: -0.779 local terms energy: -211.649584 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -598.623529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.623529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182382 (E_RNA) where: Base-Base interactions energy: -399.930 where: short stacking energy: -183.450 Base-Backbone interact. energy: -0.047 local terms energy: -201.204898 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -63.279 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -594.267778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.267778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616674 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -173.548 Base-Backbone interact. energy: -1.308 local terms energy: -203.478543 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -62.669 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -502.560525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.560525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309084 (E_RNA) where: Base-Base interactions energy: -337.038 where: short stacking energy: -136.965 Base-Backbone interact. energy: -0.868 local terms energy: -166.403235 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 1.749 (S_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: 111 Temperature: 1.200000 Total energy: -405.116105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.116105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.550633 (E_RNA) where: Base-Base interactions energy: -240.171 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.934 local terms energy: -166.445883 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -326.407053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.407053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.100988 (E_RNA) where: Base-Base interactions energy: -188.519 where: short stacking energy: -87.282 Base-Backbone interact. energy: -0.207 local terms energy: -140.374447 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -301.934737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.934737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094598 (E_RNA) where: Base-Base interactions energy: -165.196 where: short stacking energy: -72.814 Base-Backbone interact. energy: -0.877 local terms energy: -139.020996 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -290.535474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.535474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.834537 (E_RNA) where: Base-Base interactions energy: -162.728 where: short stacking energy: -74.500 Base-Backbone interact. energy: -0.028 local terms energy: -128.078056 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -653.963038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.963038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.434013 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -193.585 Base-Backbone interact. energy: -0.855 local terms energy: -220.831127 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -626.752712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.752712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.989413 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -187.784 Base-Backbone interact. energy: 1.343 local terms energy: -212.213310 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -625.805016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.805016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.839000 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -188.310 Base-Backbone interact. energy: -0.072 local terms energy: -205.046724 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 3.034 (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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -605.662910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.662910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.094888 (E_RNA) where: Base-Base interactions energy: -411.392 where: short stacking energy: -167.926 Base-Backbone interact. energy: -1.275 local terms energy: -195.428463 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -55.801 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -605.477473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.638477 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.564 local terms energy: -209.909447 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 2.161 (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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -537.949990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.949990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.632063 (E_RNA) where: Base-Base interactions energy: -349.244 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.428 local terms energy: -189.959676 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -352.997987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.997987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.968718 (E_RNA) where: Base-Base interactions energy: -208.895 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.213 local terms energy: -144.861351 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.971 (S_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: 112 Temperature: 1.250000 Total energy: -384.724352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.724352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.307023 (E_RNA) where: Base-Base interactions energy: -238.460 where: short stacking energy: -112.703 Base-Backbone interact. energy: -1.640 local terms energy: -146.207767 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -329.065641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.065641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.519096 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -88.099 Base-Backbone interact. energy: 0.290 local terms energy: -127.476425 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -306.603355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.603355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.243187 (E_RNA) where: Base-Base interactions energy: -183.042 where: short stacking energy: -71.871 Base-Backbone interact. energy: -0.726 local terms energy: -125.474359 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 2.640 (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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -651.702845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.702845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.167866 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -197.724 Base-Backbone interact. energy: -0.250 local terms energy: -224.623986 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -645.287207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.287207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.560625 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -200.236 Base-Backbone interact. energy: -1.116 local terms energy: -212.102601 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -631.004163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.004163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.472722 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.837 local terms energy: -213.695438 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 2.469 (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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -598.795564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579072 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -177.707 Base-Backbone interact. energy: 0.448 local terms energy: -212.655135 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 1.784 (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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -575.024851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665393 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -171.014 Base-Backbone interact. energy: -1.410 local terms energy: -209.290378 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -531.080922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.080922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179860 (E_RNA) where: Base-Base interactions energy: -349.143 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.872 local terms energy: -183.165677 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -349.380108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.410764 (E_RNA) where: Base-Base interactions energy: -199.145 where: short stacking energy: -92.391 Base-Backbone interact. energy: -0.545 local terms energy: -153.720588 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 4.031 (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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -342.204329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.204329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.476689 (E_RNA) where: Base-Base interactions energy: -205.067 where: short stacking energy: -88.448 Base-Backbone interact. energy: 5.179 local terms energy: -144.588110 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 2.272 (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: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -322.724656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.724656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.430062 (E_RNA) where: Base-Base interactions energy: -201.525 where: short stacking energy: -85.273 Base-Backbone interact. energy: -1.336 local terms energy: -128.568769 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 8.705 (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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -325.671107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.671107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.989339 (E_RNA) where: Base-Base interactions energy: -186.974 where: short stacking energy: -84.479 Base-Backbone interact. energy: -1.253 local terms energy: -140.762682 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 3.318 (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: 114 Temperature: 0.900000 Total energy: -660.501203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.501203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.320603 (E_RNA) where: Base-Base interactions energy: -449.810 where: short stacking energy: -198.413 Base-Backbone interact. energy: -0.174 local terms energy: -212.336171 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 1.819 (S_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: 114 Temperature: 0.950000 Total energy: -630.562272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.562272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.141631 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -179.202 Base-Backbone interact. energy: -0.508 local terms energy: -214.769193 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -618.832258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.832258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866404 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -186.803 Base-Backbone interact. energy: -0.028 local terms energy: -205.701166 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 3.034 (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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -598.314758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087400 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -177.561 Base-Backbone interact. energy: -0.327 local terms energy: -215.412916 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 2.773 (S_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: 114 Temperature: 1.100000 Total energy: -580.884660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.347029 (E_RNA) where: Base-Base interactions energy: -378.082 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.646 local terms energy: -205.619729 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -569.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441992 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.063 local terms energy: -185.880475 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 1.814 (S_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: 114 Temperature: 1.200000 Total energy: -369.631667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.631667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011103 (E_RNA) where: Base-Base interactions energy: -223.367 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.953 local terms energy: -151.691129 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -338.788933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.788933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.512782 (E_RNA) where: Base-Base interactions energy: -208.841 where: short stacking energy: -100.568 Base-Backbone interact. energy: -0.367 local terms energy: -134.304343 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -339.434426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.129474 (E_RNA) where: Base-Base interactions energy: -194.954 where: short stacking energy: -77.554 Base-Backbone interact. energy: 1.143 local terms energy: -147.318267 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -270.400593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.400593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901377 (E_RNA) where: Base-Base interactions energy: -162.748 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.381 local terms energy: -108.772591 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -672.408944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.408944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.070883 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -204.239 Base-Backbone interact. energy: -0.596 local terms energy: -231.571395 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 2.662 (S_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: 115 Temperature: 0.950000 Total energy: -636.266123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.266123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.581652 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -189.774 Base-Backbone interact. energy: -0.361 local terms energy: -233.404987 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -631.525807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.525807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.451719 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -190.525 Base-Backbone interact. energy: -0.382 local terms energy: -213.298576 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 2.926 (S_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: 115 Temperature: 1.050000 Total energy: -603.001774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401489 (E_RNA) where: Base-Base interactions energy: -399.291 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.307 local terms energy: -205.803742 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. 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: -597.896340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895894 (E_RNA) where: Base-Base interactions energy: -397.560 where: short stacking energy: -187.850 Base-Backbone interact. energy: -0.485 local terms energy: -201.850737 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -61.947 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -547.691453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.691453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276456 (E_RNA) where: Base-Base interactions energy: -361.487 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.466 local terms energy: -189.323484 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -388.521369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.521369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.129229 (E_RNA) where: Base-Base interactions energy: -227.919 where: short stacking energy: -95.224 Base-Backbone interact. energy: -0.509 local terms energy: -163.701807 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -345.447417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.447417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.729083 (E_RNA) where: Base-Base interactions energy: -213.509 where: short stacking energy: -86.347 Base-Backbone interact. energy: -1.875 local terms energy: -132.345340 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -308.983042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.983042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089391 (E_RNA) where: Base-Base interactions energy: -179.148 where: short stacking energy: -63.122 Base-Backbone interact. energy: -0.591 local terms energy: -131.350012 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 2.106 (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: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -326.290450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.782090 (E_RNA) where: Base-Base interactions energy: -181.379 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.654 local terms energy: -146.749441 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -648.538964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.538964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.938988 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -193.954 Base-Backbone interact. energy: -0.045 local terms energy: -229.285558 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -627.304962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.304962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.210618 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -190.717 Base-Backbone interact. energy: -0.076 local terms energy: -211.125975 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -625.671745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.671745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.202038 (E_RNA) where: Base-Base interactions energy: -426.370 where: short stacking energy: -187.448 Base-Backbone interact. energy: 0.511 local terms energy: -202.342787 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -599.144071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.144071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007979 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -182.387 Base-Backbone interact. energy: -0.035 local terms energy: -193.180952 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -580.335723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382374 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.909 local terms energy: -197.637988 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -535.412132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.521011 (E_RNA) where: Base-Base interactions energy: -358.260 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.239 local terms energy: -179.022096 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -366.640635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.640635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.133562 (E_RNA) where: Base-Base interactions energy: -221.322 where: short stacking energy: -98.775 Base-Backbone interact. energy: 0.548 local terms energy: -148.359565 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 2.493 (S_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: 116 Temperature: 1.250000 Total energy: -379.587020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.587020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.974903 (E_RNA) where: Base-Base interactions energy: -230.369 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.876 local terms energy: -151.729862 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -307.778734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.778734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.182532 (E_RNA) where: Base-Base interactions energy: -168.817 where: short stacking energy: -77.681 Base-Backbone interact. energy: -0.521 local terms energy: -138.845024 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -301.635468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.635468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.833762 (E_RNA) where: Base-Base interactions energy: -179.814 where: short stacking energy: -83.434 Base-Backbone interact. energy: 4.432 local terms energy: -128.451836 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -650.505858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.505858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.333646 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -211.864 Base-Backbone interact. energy: 0.435 local terms energy: -226.440210 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 2.828 (S_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: 117 Temperature: 0.950000 Total energy: -635.097532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.097532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.180074 (E_RNA) where: Base-Base interactions energy: -414.663 where: short stacking energy: -186.149 Base-Backbone interact. energy: -0.611 local terms energy: -221.905780 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: 2.083 (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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -626.412654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.412654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.626397 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -186.059 Base-Backbone interact. energy: 0.813 local terms energy: -220.058378 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -66.072 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -608.184500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.184500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132767 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -174.843 Base-Backbone interact. energy: -1.098 local terms energy: -215.058493 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -590.555609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264317 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -185.075 Base-Backbone interact. energy: -0.548 local terms energy: -205.619177 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -517.575167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.575167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.202986 (E_RNA) where: Base-Base interactions energy: -325.713 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.769 local terms energy: -191.721472 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -347.548452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.823159 (E_RNA) where: Base-Base interactions energy: -203.193 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.978 local terms energy: -147.652609 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 4.275 (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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -317.510329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.510329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.905582 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -83.203 Base-Backbone interact. energy: 0.135 local terms energy: -127.518127 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -343.889268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.889268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.598693 (E_RNA) where: Base-Base interactions energy: -204.434 where: short stacking energy: -104.711 Base-Backbone interact. energy: 0.665 local terms energy: -141.830108 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -314.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.189268 (E_RNA) where: Base-Base interactions energy: -187.831 where: short stacking energy: -94.137 Base-Backbone interact. energy: 0.872 local terms energy: -130.229682 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -657.837882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.837882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.595647 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -195.761 Base-Backbone interact. energy: 1.009 local terms energy: -228.718574 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -614.665420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.665420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.771209 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -189.053 Base-Backbone interact. energy: -1.320 local terms energy: -203.073615 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -618.034791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.034791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.349436 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -187.284 Base-Backbone interact. energy: 1.975 local terms energy: -207.283457 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -612.552578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.552578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.133760 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -184.134 Base-Backbone interact. energy: -0.087 local terms energy: -207.216552 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 1.581 (S_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: 118 Temperature: 1.100000 Total energy: -592.570527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214380 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.355 local terms energy: -202.438970 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -516.118147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.118147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.428941 (E_RNA) where: Base-Base interactions energy: -332.980 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.936 local terms energy: -182.513157 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -40.253 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -364.588025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.588025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.060246 (E_RNA) where: Base-Base interactions energy: -201.055 where: short stacking energy: -104.776 Base-Backbone interact. energy: -2.397 local terms energy: -161.608269 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -377.365956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.365956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.128288 (E_RNA) where: Base-Base interactions energy: -229.509 where: short stacking energy: -88.191 Base-Backbone interact. energy: -1.130 local terms energy: -147.489157 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -375.627085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.627085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.702844 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -98.610 Base-Backbone interact. energy: -0.474 local terms energy: -145.507781 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -26.958 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -280.489007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.489007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.512197 (E_RNA) where: Base-Base interactions energy: -168.947 where: short stacking energy: -65.932 Base-Backbone interact. energy: -1.426 local terms energy: -110.139415 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: 2.036 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -660.272113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.272113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.830241 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -198.191 Base-Backbone interact. energy: -0.066 local terms energy: -231.172854 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -646.451678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.451678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.857678 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -185.583 Base-Backbone interact. energy: -0.718 local terms energy: -224.951293 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -620.155168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.155168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.491488 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -188.625 Base-Backbone interact. energy: -0.863 local terms energy: -216.241431 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -610.668501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.668501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.588810 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -181.932 Base-Backbone interact. energy: -0.790 local terms energy: -207.375148 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -581.748238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.047906 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -175.401 Base-Backbone interact. energy: 0.537 local terms energy: -200.096333 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -528.644784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.906569 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.019 local terms energy: -187.255074 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.727 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -353.090946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.090946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.279893 (E_RNA) where: Base-Base interactions energy: -205.536 where: short stacking energy: -96.126 Base-Backbone interact. energy: 0.450 local terms energy: -148.194668 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -354.065569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.065569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.124174 (E_RNA) where: Base-Base interactions energy: -202.535 where: short stacking energy: -90.876 Base-Backbone interact. energy: -0.502 local terms energy: -152.087063 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -355.598279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.598279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.129527 (E_RNA) where: Base-Base interactions energy: -207.754 where: short stacking energy: -97.920 Base-Backbone interact. energy: 0.490 local terms energy: -148.865604 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -9.660 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: 119 Temperature: 1.350000 Total energy: -300.967188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.967188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.939269 (E_RNA) where: Base-Base interactions energy: -177.005 where: short stacking energy: -73.659 Base-Backbone interact. energy: -1.137 local terms energy: -124.797635 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -657.061457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.061457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.103396 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -200.697 Base-Backbone interact. energy: -0.945 local terms energy: -224.010408 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -648.199420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.199420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.890444 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -202.352 Base-Backbone interact. energy: -0.358 local terms energy: -223.803220 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -633.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.017721 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -194.865 Base-Backbone interact. energy: -0.167 local terms energy: -217.249418 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -600.763522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600419 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -187.816 Base-Backbone interact. energy: -0.739 local terms energy: -198.183091 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -593.235527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.994495 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.282 local terms energy: -201.302332 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. 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: -533.451390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.451390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740694 (E_RNA) where: Base-Base interactions energy: -344.869 where: short stacking energy: -183.229 Base-Backbone interact. energy: -0.451 local terms energy: -188.421307 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -60.117 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: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -392.906416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.906416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.063437 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.777 local terms energy: -158.469701 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -31.289 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: 120 Temperature: 1.250000 Total energy: -349.064772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.064772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.668244 (E_RNA) where: Base-Base interactions energy: -230.856 where: short stacking energy: -104.591 Base-Backbone interact. energy: 6.495 local terms energy: -127.307411 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -324.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.600364 (E_RNA) where: Base-Base interactions energy: -188.956 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.694 local terms energy: -139.950750 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -308.260490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.260490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.690246 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -83.665 Base-Backbone interact. energy: -0.392 local terms energy: -134.354698 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -648.268522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.268522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.341485 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -184.016 Base-Backbone interact. energy: -0.871 local terms energy: -217.715384 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -635.642698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.642698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.557743 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -197.167 Base-Backbone interact. energy: 1.327 local terms energy: -217.515816 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -629.217130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.217130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.514727 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -198.261 Base-Backbone interact. energy: 1.191 local terms energy: -210.107449 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -620.983717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.983717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.732799 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -191.511 Base-Backbone interact. energy: -0.190 local terms energy: -209.955878 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -580.257299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432456 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.321 local terms energy: -199.893876 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -517.882750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.882750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906451 (E_RNA) where: Base-Base interactions energy: -339.735 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.590 local terms energy: -177.581203 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -400.594638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.594638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.703213 (E_RNA) where: Base-Base interactions energy: -233.073 where: short stacking energy: -99.590 Base-Backbone interact. energy: -1.596 local terms energy: -166.034562 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -353.183812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.183812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.300837 (E_RNA) where: Base-Base interactions energy: -216.126 where: short stacking energy: -97.635 Base-Backbone interact. energy: -0.180 local terms energy: -137.994918 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -361.789675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.789675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.438738 (E_RNA) where: Base-Base interactions energy: -214.568 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.027 local terms energy: -148.843904 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -283.203478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.203478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.251938 (E_RNA) where: Base-Base interactions energy: -160.266 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.800 local terms energy: -127.185864 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 5.048 (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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -665.090673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.090673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.801584 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -200.938 Base-Backbone interact. energy: -0.111 local terms energy: -237.732174 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -70.429 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -623.913413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.913413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.204039 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -187.758 Base-Backbone interact. energy: -0.105 local terms energy: -203.053090 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -623.772060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.772060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.632278 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -184.207 Base-Backbone interact. energy: 1.075 local terms energy: -198.672710 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. 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: -607.322386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.780636 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -181.646 Base-Backbone interact. energy: -0.412 local terms energy: -199.185936 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 2.458 (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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -593.401731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.401731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568121 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -183.055 Base-Backbone interact. energy: -0.517 local terms energy: -181.951694 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 2.166 (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: 122 Temperature: 1.150000 Total energy: -481.451253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.451253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.510054 (E_RNA) where: Base-Base interactions energy: -327.823 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.858 local terms energy: -152.829119 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -34.361 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -375.296058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.759918 (E_RNA) where: Base-Base interactions energy: -226.768 where: short stacking energy: -95.974 Base-Backbone interact. energy: -1.026 local terms energy: -149.965569 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -369.995895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.995895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.661466 (E_RNA) where: Base-Base interactions energy: -233.578 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.575 local terms energy: -136.508915 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -24.566 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -336.949924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.395152 (E_RNA) where: Base-Base interactions energy: -211.408 where: short stacking energy: -76.811 Base-Backbone interact. energy: 2.344 local terms energy: -129.331659 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -271.772336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.131488 (E_RNA) where: Base-Base interactions energy: -164.510 where: short stacking energy: -71.305 Base-Backbone interact. energy: -1.898 local terms energy: -106.723633 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 1.359 (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: 123 Temperature: 0.900000 Total energy: -641.385458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.385458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.771102 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -196.935 Base-Backbone interact. energy: -0.009 local terms energy: -221.328042 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -628.644794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.644794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.284007 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -191.841 Base-Backbone interact. energy: 1.013 local terms energy: -210.531127 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -631.298880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.298880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.414482 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -188.011 Base-Backbone interact. energy: -0.182 local terms energy: -226.576935 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 2.116 (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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -588.631034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.547261 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -181.371 Base-Backbone interact. energy: -0.851 local terms energy: -197.880045 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -606.152319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.316915 (E_RNA) where: Base-Base interactions energy: -402.140 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.079 local terms energy: -207.098354 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -495.113222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.306724 (E_RNA) where: Base-Base interactions energy: -325.994 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.402 local terms energy: -169.910220 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -382.967858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.967858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810402 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -101.394 Base-Backbone interact. energy: -1.249 local terms energy: -158.676713 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -382.717927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.621271 (E_RNA) where: Base-Base interactions energy: -235.145 where: short stacking energy: -80.863 Base-Backbone interact. energy: 0.621 local terms energy: -149.097244 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -17.636 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: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -330.891968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.891968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.915229 (E_RNA) where: Base-Base interactions energy: -189.114 where: short stacking energy: -92.713 Base-Backbone interact. energy: 0.191 local terms energy: -143.991797 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 2.023 (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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -253.729662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.729662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.088496 (E_RNA) where: Base-Base interactions energy: -131.339 where: short stacking energy: -70.050 Base-Backbone interact. energy: 5.077 local terms energy: -129.826818 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 2.359 (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: 124 Temperature: 0.900000 Total energy: -642.703999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.703999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.263965 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -194.135 Base-Backbone interact. energy: -0.230 local terms energy: -220.583068 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. 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: -632.341435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.341435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.697437 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -185.524 Base-Backbone interact. energy: -0.335 local terms energy: -219.822458 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 2.356 (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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -628.729192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.729192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.112111 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -183.692 Base-Backbone interact. energy: -0.208 local terms energy: -221.291549 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -590.168760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.168760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276368 (E_RNA) where: Base-Base interactions energy: -393.443 where: short stacking energy: -165.205 Base-Backbone interact. energy: -1.583 local terms energy: -198.250376 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -605.019235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.019235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319165 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -188.721 Base-Backbone interact. energy: -0.185 local terms energy: -211.703874 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -63.534 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -502.057804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.057804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.328271 (E_RNA) where: Base-Base interactions energy: -324.957 where: short stacking energy: -150.886 Base-Backbone interact. energy: -1.059 local terms energy: -176.312043 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -440.626949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.626949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.795488 (E_RNA) where: Base-Base interactions energy: -282.667 where: short stacking energy: -131.821 Base-Backbone interact. energy: 0.006 local terms energy: -158.134730 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -336.383931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.383931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.375932 (E_RNA) where: Base-Base interactions energy: -196.845 where: short stacking energy: -89.615 Base-Backbone interact. energy: 1.833 local terms energy: -142.364528 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -338.391526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.391526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.072339 (E_RNA) where: Base-Base interactions energy: -208.610 where: short stacking energy: -105.407 Base-Backbone interact. energy: -1.140 local terms energy: -129.322335 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -20.603 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -255.830536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.830536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.371727 (E_RNA) where: Base-Base interactions energy: -144.508 where: short stacking energy: -70.780 Base-Backbone interact. energy: -1.494 local terms energy: -113.370167 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 3.541 (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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -653.851872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.851872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.765018 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -196.456 Base-Backbone interact. energy: -1.230 local terms energy: -213.907637 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -629.446861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.446861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.025821 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -185.266 Base-Backbone interact. energy: -0.708 local terms energy: -220.962410 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -617.851230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.851230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.285091 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -180.893 Base-Backbone interact. energy: 1.053 local terms energy: -217.439153 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -614.668898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.668898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.814579 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.258 local terms energy: -196.143320 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -579.569534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732338 (E_RNA) where: Base-Base interactions energy: -388.208 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.254 local terms energy: -193.270534 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 2.163 (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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -484.500810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.500810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.749007 (E_RNA) where: Base-Base interactions energy: -299.933 where: short stacking energy: -141.098 Base-Backbone interact. energy: -1.001 local terms energy: -183.815133 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -41.451 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -437.555642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.555642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.919367 (E_RNA) where: Base-Base interactions energy: -289.128 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.624 local terms energy: -148.167788 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -37.378 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: 125 Temperature: 1.250000 Total energy: -369.473854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.473854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.327608 (E_RNA) where: Base-Base interactions energy: -222.313 where: short stacking energy: -121.531 Base-Backbone interact. energy: -0.296 local terms energy: -147.718497 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -327.920198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.920198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.255119 (E_RNA) where: Base-Base interactions energy: -180.873 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.506 local terms energy: -149.876239 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 3.335 (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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -265.412061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.412061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.301950 (E_RNA) where: Base-Base interactions energy: -143.989 where: short stacking energy: -62.346 Base-Backbone interact. energy: -1.273 local terms energy: -123.040289 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -657.303764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.303764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.314902 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -202.548 Base-Backbone interact. energy: -1.006 local terms energy: -216.176665 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -619.429078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.429078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.052282 (E_RNA) where: Base-Base interactions energy: -414.546 where: short stacking energy: -185.771 Base-Backbone interact. energy: 1.408 local terms energy: -208.914550 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 2.623 (S_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: -610.269369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.269369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.565229 (E_RNA) where: Base-Base interactions energy: -405.775 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.450 local terms energy: -206.340457 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -603.218663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879206 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.449 local terms energy: -198.612427 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -549.943908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237668 (E_RNA) where: Base-Base interactions energy: -371.899 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.186 local terms energy: -180.152498 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 2.294 (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: 126 Temperature: 1.150000 Total energy: -477.655695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.655695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.796521 (E_RNA) where: Base-Base interactions energy: -300.020 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.838 local terms energy: -176.938487 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -40.260 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -418.615045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.615045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.725415 (E_RNA) where: Base-Base interactions energy: -254.891 where: short stacking energy: -120.679 Base-Backbone interact. energy: 0.847 local terms energy: -164.681666 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -352.588716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.588716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.536882 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.168 local terms energy: -143.143096 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -298.961138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.961138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.413511 (E_RNA) where: Base-Base interactions energy: -176.557 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.343 local terms energy: -123.513410 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 1.452 (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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -278.341841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.341841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.145222 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -86.849 Base-Backbone interact. energy: 0.577 local terms energy: -119.772137 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -655.087693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.087693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.223911 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -195.315 Base-Backbone interact. energy: -1.544 local terms energy: -213.165022 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -627.270868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.270868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.711950 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -191.695 Base-Backbone interact. energy: -0.125 local terms energy: -214.105269 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -612.247852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.247852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.648734 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -176.329 Base-Backbone interact. energy: -0.277 local terms energy: -207.354403 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -615.255778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.255778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.500645 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -196.818 Base-Backbone interact. energy: -0.592 local terms energy: -190.775614 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: 2.245 (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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -543.431596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.431596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670732 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -155.670 Base-Backbone interact. energy: 0.427 local terms energy: -180.564883 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -504.879200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.986443 (E_RNA) where: Base-Base interactions energy: -323.550 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.178 local terms energy: -181.258071 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -423.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.980917 (E_RNA) where: Base-Base interactions energy: -245.970 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.610 local terms energy: -177.400361 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -329.024005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.024005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.826655 (E_RNA) where: Base-Base interactions energy: -187.216 where: short stacking energy: -72.297 Base-Backbone interact. energy: 1.458 local terms energy: -145.068066 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -330.484920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.484920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.678068 (E_RNA) where: Base-Base interactions energy: -195.794 where: short stacking energy: -96.121 Base-Backbone interact. energy: -1.010 local terms energy: -135.873466 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 2.193 (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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -275.715647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.715647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.554811 (E_RNA) where: Base-Base interactions energy: -157.685 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.804 local terms energy: -120.066084 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -635.291961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.291961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.344112 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -190.811 Base-Backbone interact. energy: -0.278 local terms energy: -226.278064 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 2.052 (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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -653.967667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.967667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.166479 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -209.361 Base-Backbone interact. energy: -0.703 local terms energy: -229.526884 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -619.762054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.762054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.336813 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -193.710 Base-Backbone interact. energy: -0.088 local terms energy: -203.684820 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -607.751789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.739447 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -182.758 Base-Backbone interact. energy: -0.986 local terms energy: -203.162967 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 1.988 (S_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: 128 Temperature: 1.100000 Total energy: -543.196889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.196889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040047 (E_RNA) where: Base-Base interactions energy: -370.024 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.320 local terms energy: -178.696245 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -498.911397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.911397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.606373 (E_RNA) where: Base-Base interactions energy: -326.507 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.242 local terms energy: -174.857524 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -414.464575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.464575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.711862 (E_RNA) where: Base-Base interactions energy: -266.259 where: short stacking energy: -109.810 Base-Backbone interact. energy: 1.927 local terms energy: -150.379048 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -366.736016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.736016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.488109 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -105.147 Base-Backbone interact. energy: 0.212 local terms energy: -152.070268 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -318.438465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.438465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.145835 (E_RNA) where: Base-Base interactions energy: -196.439 where: short stacking energy: -99.208 Base-Backbone interact. energy: 4.206 local terms energy: -128.913299 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -261.948529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.948529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.177879 (E_RNA) where: Base-Base interactions energy: -136.473 where: short stacking energy: -71.829 Base-Backbone interact. energy: -1.620 local terms energy: -126.085444 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -641.693282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.693282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.337993 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.235 local terms energy: -223.661804 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -641.484388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.484388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.160881 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -187.605 Base-Backbone interact. energy: -0.193 local terms energy: -217.985714 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -616.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.813436 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -177.040 Base-Backbone interact. energy: -0.933 local terms energy: -203.626137 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -61.518 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -590.889765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.889765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.451981 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.375 local terms energy: -198.813283 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -555.366808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627610 (E_RNA) where: Base-Base interactions energy: -359.949 where: short stacking energy: -157.799 Base-Backbone interact. energy: -1.031 local terms energy: -195.647622 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -545.085881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.085881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013821 (E_RNA) where: Base-Base interactions energy: -353.217 where: short stacking energy: -154.256 Base-Backbone interact. energy: -1.025 local terms energy: -192.771168 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 1.928 (S_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: 129 Temperature: 1.200000 Total energy: -389.534919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.534919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.092572 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -109.270 Base-Backbone interact. energy: -1.329 local terms energy: -148.353956 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -27.377 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -340.133149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.133149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.038736 (E_RNA) where: Base-Base interactions energy: -205.125 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.391 local terms energy: -139.523201 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -327.103331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.103331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339245 (E_RNA) where: Base-Base interactions energy: -190.883 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.896 local terms energy: -136.560381 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -239.901886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.901886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.755425 (E_RNA) where: Base-Base interactions energy: -125.070 where: short stacking energy: -69.421 Base-Backbone interact. energy: -1.064 local terms energy: -121.621142 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -643.997094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.997094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.631163 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -182.019 Base-Backbone interact. energy: -0.150 local terms energy: -217.694079 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -631.814411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.814411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.330036 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.247 local terms energy: -218.072742 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -608.910611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.910611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.514855 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.254 local terms energy: -197.835580 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -618.781568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.781568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.080997 (E_RNA) where: Base-Base interactions energy: -409.372 where: short stacking energy: -192.071 Base-Backbone interact. energy: -0.264 local terms energy: -211.444487 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -552.978305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757418 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.268 local terms energy: -192.649757 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -527.347331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.347331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.539879 (E_RNA) where: Base-Base interactions energy: -344.502 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.263 local terms energy: -184.774491 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -370.577531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.577531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.340492 (E_RNA) where: Base-Base interactions energy: -221.916 where: short stacking energy: -104.791 Base-Backbone interact. energy: -0.351 local terms energy: -151.073781 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -367.539814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.539814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668506 (E_RNA) where: Base-Base interactions energy: -221.017 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.434 local terms energy: -146.217132 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -358.935044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.935044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188210 (E_RNA) where: Base-Base interactions energy: -203.689 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.977 local terms energy: -155.522236 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -243.290722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.290722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.830283 (E_RNA) where: Base-Base interactions energy: -110.203 where: short stacking energy: -46.827 Base-Backbone interact. energy: -0.739 local terms energy: -134.888477 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -661.634943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.634943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.457255 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -201.490 Base-Backbone interact. energy: 1.548 local terms energy: -223.196909 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -645.469441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.469441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.232771 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -191.521 Base-Backbone interact. energy: -0.434 local terms energy: -220.623160 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -600.663224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.663224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.403930 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -180.704 Base-Backbone interact. energy: -0.462 local terms energy: -188.018675 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -591.210406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.210406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.189091 (E_RNA) where: Base-Base interactions energy: -390.902 where: short stacking energy: -186.807 Base-Backbone interact. energy: -0.431 local terms energy: -200.855929 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: 0.979 (S_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: 131 Temperature: 1.100000 Total energy: -591.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.575368 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -180.018 Base-Backbone interact. energy: -0.459 local terms energy: -196.911357 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: 2.014 (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: 131 Temperature: 1.150000 Total energy: -544.148940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.148940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539819 (E_RNA) where: Base-Base interactions energy: -358.203 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.391 local terms energy: -186.945884 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -395.498515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.498515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.395497 (E_RNA) where: Base-Base interactions energy: -247.757 where: short stacking energy: -130.081 Base-Backbone interact. energy: 0.644 local terms energy: -152.282900 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 3.897 (S_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: 131 Temperature: 1.250000 Total energy: -327.666920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.666920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.301338 (E_RNA) where: Base-Base interactions energy: -187.824 where: short stacking energy: -88.721 Base-Backbone interact. energy: 0.014 local terms energy: -141.491236 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -336.623512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.623512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.946107 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -82.410 Base-Backbone interact. energy: -1.050 local terms energy: -133.065285 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -8.835 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -300.693251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.693251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.469699 (E_RNA) where: Base-Base interactions energy: -169.443 where: short stacking energy: -68.184 Base-Backbone interact. energy: -0.739 local terms energy: -131.288274 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -647.432832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.432832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.675780 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -194.139 Base-Backbone interact. energy: -0.223 local terms energy: -223.772711 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 2.243 (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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -644.580404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.580404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.880486 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -189.326 Base-Backbone interact. energy: -1.068 local terms energy: -222.010321 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 3.300 (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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.243068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629616 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -183.914 Base-Backbone interact. energy: -0.584 local terms energy: -204.695358 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: 1.387 (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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -601.513998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108510 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -178.691 Base-Backbone interact. energy: -0.112 local terms energy: -203.085619 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: 2.595 (S_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: 132 Temperature: 1.100000 Total energy: -585.811392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831964 (E_RNA) where: Base-Base interactions energy: -386.787 where: short stacking energy: -183.295 Base-Backbone interact. energy: 1.489 local terms energy: -202.534057 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 2.021 (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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -525.433030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.433030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884345 (E_RNA) where: Base-Base interactions energy: -333.535 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.268 local terms energy: -194.081106 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -347.909486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.909486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.039637 (E_RNA) where: Base-Base interactions energy: -215.256 where: short stacking energy: -104.216 Base-Backbone interact. energy: -1.112 local terms energy: -135.671298 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 4.130 (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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -340.169555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.169555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.496225 (E_RNA) where: Base-Base interactions energy: -199.070 where: short stacking energy: -99.651 Base-Backbone interact. energy: -1.118 local terms energy: -142.307857 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -299.475753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.475753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.523090 (E_RNA) where: Base-Base interactions energy: -172.002 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.606 local terms energy: -126.915012 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -288.952143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.952143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.461616 (E_RNA) where: Base-Base interactions energy: -165.579 where: short stacking energy: -66.952 Base-Backbone interact. energy: -1.428 local terms energy: -122.455126 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -7.583 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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -645.037670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.037670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.832483 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -181.606 Base-Backbone interact. energy: 0.867 local terms energy: -212.936545 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -63.002 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -634.008451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.008451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.675560 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -188.610 Base-Backbone interact. energy: -0.916 local terms energy: -221.645926 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -64.769 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -583.254770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.254770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787545 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.724 local terms energy: -200.542394 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -602.753873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542754 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -174.355 Base-Backbone interact. energy: -0.375 local terms energy: -217.370700 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -606.117771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.226896 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -177.448 Base-Backbone interact. energy: -0.159 local terms energy: -190.949406 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: 2.109 (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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -545.594262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.594262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.559689 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.408 local terms energy: -186.725866 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -372.147148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.147148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.630496 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -85.993 Base-Backbone interact. energy: -0.958 local terms energy: -149.049599 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -336.643539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.643539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.684710 (E_RNA) where: Base-Base interactions energy: -191.510 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.171 local terms energy: -146.003507 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 1.041 (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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -319.070776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.070776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.641538 (E_RNA) where: Base-Base interactions energy: -189.952 where: short stacking energy: -85.723 Base-Backbone interact. energy: -0.690 local terms energy: -129.999524 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -284.260618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.260618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.320506 (E_RNA) where: Base-Base interactions energy: -169.065 where: short stacking energy: -74.081 Base-Backbone interact. energy: -0.540 local terms energy: -114.716051 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -0.344 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: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -661.045286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.045286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.970080 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -190.282 Base-Backbone interact. energy: -0.815 local terms energy: -225.674177 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: 2.925 (S_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: 134 Temperature: 0.950000 Total energy: -633.755780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.755780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.832538 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -180.826 Base-Backbone interact. energy: -0.963 local terms energy: -212.306932 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -608.377271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.377271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.404160 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -191.333 Base-Backbone interact. energy: -0.194 local terms energy: -203.192011 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -548.482803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.482803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028851 (E_RNA) where: Base-Base interactions energy: -362.701 where: short stacking energy: -165.120 Base-Backbone interact. energy: -1.174 local terms energy: -185.153570 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -52.871 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: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -586.199883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630753 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -182.557 Base-Backbone interact. energy: -0.365 local terms energy: -189.724567 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -66.137 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: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -519.879925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.879925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.664598 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.646 local terms energy: -194.028676 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -334.058676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.058676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.176460 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -101.866 Base-Backbone interact. energy: 0.079 local terms energy: -144.320078 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -324.744327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.744327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.160352 (E_RNA) where: Base-Base interactions energy: -199.925 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.530 local terms energy: -126.704674 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -363.075192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.075192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.033442 (E_RNA) where: Base-Base interactions energy: -235.358 where: short stacking energy: -83.843 Base-Backbone interact. energy: -0.978 local terms energy: -129.697517 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 2.958 (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: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -277.854262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.854262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.302863 (E_RNA) where: Base-Base interactions energy: -158.574 where: short stacking energy: -71.117 Base-Backbone interact. energy: 3.342 local terms energy: -123.070856 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -642.487530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.487530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.808961 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -193.081 Base-Backbone interact. energy: -0.063 local terms energy: -208.587788 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 2.321 (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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -622.092391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.092391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.350392 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -187.562 Base-Backbone interact. energy: -0.026 local terms energy: -207.294686 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -594.948514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533372 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -178.133 Base-Backbone interact. energy: -0.475 local terms energy: -200.260476 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -563.222776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.222776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455332 (E_RNA) where: Base-Base interactions energy: -360.783 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.560 local terms energy: -203.112494 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -55.166 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -620.534159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.534159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.312541 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -198.203 Base-Backbone interact. energy: -0.286 local terms energy: -212.706254 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. 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: -531.966251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.966251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.994071 (E_RNA) where: Base-Base interactions energy: -338.267 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.092 local terms energy: -196.634901 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -352.989199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.029688 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.141 local terms energy: -138.667292 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -20.994 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: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -339.777805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.777805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.931294 (E_RNA) where: Base-Base interactions energy: -199.637 where: short stacking energy: -82.738 Base-Backbone interact. energy: -1.799 local terms energy: -140.495735 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -312.550340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.550340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.598450 (E_RNA) where: Base-Base interactions energy: -159.110 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.174 local terms energy: -153.313851 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -279.283395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.283395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.717321 (E_RNA) where: Base-Base interactions energy: -160.475 where: short stacking energy: -74.598 Base-Backbone interact. energy: 0.659 local terms energy: -119.900783 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -639.470008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.470008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.450949 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -198.218 Base-Backbone interact. energy: -0.679 local terms energy: -214.700323 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 1.981 (S_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: -637.856269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.856269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.292863 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -198.561 Base-Backbone interact. energy: -1.043 local terms energy: -210.292787 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -62.208 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -622.799471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.799471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.762976 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -187.661 Base-Backbone interact. energy: -0.051 local terms energy: -201.744215 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -563.107311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.107311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905982 (E_RNA) where: Base-Base interactions energy: -373.466 where: short stacking energy: -172.950 Base-Backbone interact. energy: -1.691 local terms energy: -190.748942 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 2.799 (S_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: 136 Temperature: 1.100000 Total energy: -586.437113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374132 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.657 local terms energy: -194.609918 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -523.308175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.308175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.491731 (E_RNA) where: Base-Base interactions energy: -344.203 where: short stacking energy: -168.294 Base-Backbone interact. energy: 1.103 local terms energy: -182.392190 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 2.184 (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: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -355.477670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.477670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.668920 (E_RNA) where: Base-Base interactions energy: -219.936 where: short stacking energy: -100.920 Base-Backbone interact. energy: 0.141 local terms energy: -135.874055 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -18.901 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: 136 Temperature: 1.250000 Total energy: -343.743318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.852194 (E_RNA) where: Base-Base interactions energy: -208.195 where: short stacking energy: -109.141 Base-Backbone interact. energy: -1.756 local terms energy: -133.900502 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -275.260788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.260788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534191 (E_RNA) where: Base-Base interactions energy: -167.771 where: short stacking energy: -84.787 Base-Backbone interact. energy: 2.221 local terms energy: -112.984157 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 3.273 (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: 136 Temperature: 1.350000 Total energy: -275.810674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.810674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.840239 (E_RNA) where: Base-Base interactions energy: -148.073 where: short stacking energy: -60.042 Base-Backbone interact. energy: 0.883 local terms energy: -128.650999 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -653.136290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.136290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.663201 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -198.439 Base-Backbone interact. energy: 0.003 local terms energy: -219.144261 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 2.527 (S_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: 137 Temperature: 0.950000 Total energy: -636.549287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.549287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.270485 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -182.731 Base-Backbone interact. energy: -0.349 local terms energy: -215.437610 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -614.225842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.225842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.428853 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -194.959 Base-Backbone interact. energy: -0.256 local terms energy: -209.569007 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -590.322191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004678 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -183.063 Base-Backbone interact. energy: -0.688 local terms energy: -198.252631 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 2.682 (S_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: 137 Temperature: 1.100000 Total energy: -568.532283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983071 (E_RNA) where: Base-Base interactions energy: -371.450 where: short stacking energy: -177.105 Base-Backbone interact. energy: -0.983 local terms energy: -198.549304 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -541.599047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330023 (E_RNA) where: Base-Base interactions energy: -342.120 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.981 local terms energy: -200.228691 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 1.731 (S_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: 137 Temperature: 1.200000 Total energy: -393.780646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.780646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.508806 (E_RNA) where: Base-Base interactions energy: -256.681 where: short stacking energy: -107.760 Base-Backbone interact. energy: 0.160 local terms energy: -138.987622 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -337.836045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.830657 (E_RNA) where: Base-Base interactions energy: -218.047 where: short stacking energy: -99.415 Base-Backbone interact. energy: -1.968 local terms energy: -121.815120 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -347.499159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.499159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.613528 (E_RNA) where: Base-Base interactions energy: -214.590 where: short stacking energy: -94.116 Base-Backbone interact. energy: 0.938 local terms energy: -134.961074 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -293.311702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.311702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.451713 (E_RNA) where: Base-Base interactions energy: -168.542 where: short stacking energy: -80.366 Base-Backbone interact. energy: 0.213 local terms energy: -125.123294 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -663.288193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.288193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.060737 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -200.202 Base-Backbone interact. energy: -0.687 local terms energy: -233.855214 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -628.485262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.485262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.195726 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -183.973 Base-Backbone interact. energy: 0.653 local terms energy: -215.994359 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -616.230631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.230631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.372872 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.141 local terms energy: -212.807948 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -61.015 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -604.022760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.022760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.924397 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -179.363 Base-Backbone interact. energy: 0.326 local terms energy: -192.115449 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 2.902 (S_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: 138 Temperature: 1.100000 Total energy: -556.972975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.972975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.161628 (E_RNA) where: Base-Base interactions energy: -371.768 where: short stacking energy: -143.224 Base-Backbone interact. energy: -1.495 local terms energy: -185.898750 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 2.189 (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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -516.777789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.016957 (E_RNA) where: Base-Base interactions energy: -340.919 where: short stacking energy: -164.225 Base-Backbone interact. energy: 2.841 local terms energy: -180.939665 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -360.908085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.908085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761642 (E_RNA) where: Base-Base interactions energy: -204.621 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.886 local terms energy: -156.255083 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.854 (S_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: 138 Temperature: 1.250000 Total energy: -341.515431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.515431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.506297 (E_RNA) where: Base-Base interactions energy: -208.886 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.956 local terms energy: -132.665189 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -330.171356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.171356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.723299 (E_RNA) where: Base-Base interactions energy: -196.787 where: short stacking energy: -88.706 Base-Backbone interact. energy: -0.711 local terms energy: -133.224714 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -284.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.323109 (E_RNA) where: Base-Base interactions energy: -159.742 where: short stacking energy: -78.422 Base-Backbone interact. energy: 2.433 local terms energy: -127.013640 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -642.593212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.593212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.765847 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -202.466 Base-Backbone interact. energy: 2.086 local terms energy: -211.003683 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -639.756650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.756650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.029916 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -186.962 Base-Backbone interact. energy: -0.994 local terms energy: -213.031083 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -607.876410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.876410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.983422 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -191.997 Base-Backbone interact. energy: 0.202 local terms energy: -211.610109 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -586.997344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.997344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.729703 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.392 local terms energy: -191.733361 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: 1.732 (S_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: 139 Temperature: 1.100000 Total energy: -550.080277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.080277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956204 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -151.890 Base-Backbone interact. energy: -1.179 local terms energy: -181.391165 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 1.876 (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: 139 Temperature: 1.150000 Total energy: -537.138004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178311 (E_RNA) where: Base-Base interactions energy: -351.035 where: short stacking energy: -165.203 Base-Backbone interact. energy: 1.517 local terms energy: -189.660370 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 2.040 (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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -378.602306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.602306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.222793 (E_RNA) where: Base-Base interactions energy: -240.752 where: short stacking energy: -107.731 Base-Backbone interact. energy: -0.886 local terms energy: -138.585197 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -334.766579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.766579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.641049 (E_RNA) where: Base-Base interactions energy: -190.263 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.676 local terms energy: -146.702184 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -279.668345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.668345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.906903 (E_RNA) where: Base-Base interactions energy: -141.253 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.710 local terms energy: -137.944241 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -265.704675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.704675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.725152 (E_RNA) where: Base-Base interactions energy: -142.550 where: short stacking energy: -64.348 Base-Backbone interact. energy: 1.252 local terms energy: -126.427507 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -648.084733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.084733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.552571 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -193.466 Base-Backbone interact. energy: -0.039 local terms energy: -226.142747 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -630.405029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.405029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.393033 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -193.211 Base-Backbone interact. energy: -0.175 local terms energy: -218.614689 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -63.196 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -624.050487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.050487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.331696 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -197.460 Base-Backbone interact. energy: -0.335 local terms energy: -209.925962 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -66.186 Dist. restrs. and SS energy: 2.281 (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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -609.980924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.980924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.165084 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -181.327 Base-Backbone interact. energy: -0.175 local terms energy: -201.665390 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: 2.184 (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: 140 Temperature: 1.100000 Total energy: -569.299472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.299472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984193 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.209 local terms energy: -199.560363 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 2.685 (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: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -558.379084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881571 (E_RNA) where: Base-Base interactions energy: -373.565 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.097 local terms energy: -186.219490 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -364.247715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.247715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.828632 (E_RNA) where: Base-Base interactions energy: -203.889 where: short stacking energy: -91.429 Base-Backbone interact. energy: -0.811 local terms energy: -161.128606 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -335.379032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.379032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.428258 (E_RNA) where: Base-Base interactions energy: -189.922 where: short stacking energy: -101.110 Base-Backbone interact. energy: -0.975 local terms energy: -148.530925 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -265.812645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.812645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.046853 (E_RNA) where: Base-Base interactions energy: -133.160 where: short stacking energy: -59.672 Base-Backbone interact. energy: -0.322 local terms energy: -138.565482 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -296.760999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.760999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.565351 (E_RNA) where: Base-Base interactions energy: -173.612 where: short stacking energy: -90.584 Base-Backbone interact. energy: -0.637 local terms energy: -125.316182 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 2.804 (S_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: 141 Temperature: 0.900000 Total energy: -653.763753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.763753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.962938 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -200.758 Base-Backbone interact. energy: -0.576 local terms energy: -220.608235 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 2.199 (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: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -646.694993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.694993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.278443 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -199.814 Base-Backbone interact. energy: -0.304 local terms energy: -211.409103 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: 1.583 (S_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: 141 Temperature: 1.000000 Total energy: -626.154294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.154294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.689723 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -184.112 Base-Backbone interact. energy: -0.112 local terms energy: -216.798029 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -609.428859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.428859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203347 (E_RNA) where: Base-Base interactions energy: -393.063 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.639 local terms energy: -217.501390 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -582.706265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.706265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148432 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -178.307 Base-Backbone interact. energy: -0.501 local terms energy: -194.607235 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -549.767023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646208 (E_RNA) where: Base-Base interactions energy: -359.092 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.132 local terms energy: -193.422456 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -358.482802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.482802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.208045 (E_RNA) where: Base-Base interactions energy: -215.372 where: short stacking energy: -105.078 Base-Backbone interact. energy: 1.961 local terms energy: -146.797624 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -365.337605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.337605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.748782 (E_RNA) where: Base-Base interactions energy: -219.068 where: short stacking energy: -101.675 Base-Backbone interact. energy: -0.218 local terms energy: -148.462906 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -269.063648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.063648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.340117 (E_RNA) where: Base-Base interactions energy: -163.642 where: short stacking energy: -71.222 Base-Backbone interact. energy: 1.766 local terms energy: -107.464140 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -285.759850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.759850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.789918 (E_RNA) where: Base-Base interactions energy: -164.945 where: short stacking energy: -77.627 Base-Backbone interact. energy: 0.111 local terms energy: -120.956430 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -641.208160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.208160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.578593 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -197.403 Base-Backbone interact. energy: -0.102 local terms energy: -222.545429 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -636.531372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.531372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.810874 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.135 local terms energy: -218.576609 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -64.476 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: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -626.110365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.110365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.296766 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -200.972 Base-Backbone interact. energy: -0.060 local terms energy: -209.860326 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 2.186 (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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -617.752640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.752640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.825718 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -178.282 Base-Backbone interact. energy: -0.421 local terms energy: -198.090915 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: 2.073 (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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -575.028838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890959 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.697 local terms energy: -198.646339 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -549.471293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625538 (E_RNA) where: Base-Base interactions energy: -356.957 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.685 local terms energy: -193.982853 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -372.150511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.150511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.367823 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.281 local terms energy: -138.800681 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -364.921121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.921121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.311130 (E_RNA) where: Base-Base interactions energy: -208.929 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.753 local terms energy: -156.629560 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 1.390 (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: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -300.307712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.307712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.381275 (E_RNA) where: Base-Base interactions energy: -180.919 where: short stacking energy: -89.885 Base-Backbone interact. energy: 0.663 local terms energy: -120.125603 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -281.868301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.868301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.405852 (E_RNA) where: Base-Base interactions energy: -182.834 where: short stacking energy: -72.687 Base-Backbone interact. energy: -1.151 local terms energy: -98.420036 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -635.440918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.440918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.265930 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -187.622 Base-Backbone interact. energy: 0.613 local terms energy: -217.383448 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: 2.825 (S_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: 143 Temperature: 0.950000 Total energy: -636.951024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.951024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.262513 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -194.569 Base-Backbone interact. energy: -0.156 local terms energy: -206.099218 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -614.975744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.975744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.455486 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -187.118 Base-Backbone interact. energy: -0.206 local terms energy: -199.944814 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -616.937307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.937307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.751567 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -180.269 Base-Backbone interact. energy: -0.242 local terms energy: -213.541854 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -62.558 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -606.658266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646821 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -180.703 Base-Backbone interact. energy: -0.254 local terms energy: -198.821810 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -523.942852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.281648 (E_RNA) where: Base-Base interactions energy: -349.842 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.216 local terms energy: -175.224186 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -384.674491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.674491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.592898 (E_RNA) where: Base-Base interactions energy: -250.395 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.650 local terms energy: -136.547806 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -365.258564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.258564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.083870 (E_RNA) where: Base-Base interactions energy: -225.100 where: short stacking energy: -92.760 Base-Backbone interact. energy: -0.337 local terms energy: -143.647037 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -304.712471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.712471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.118078 (E_RNA) where: Base-Base interactions energy: -180.940 where: short stacking energy: -84.238 Base-Backbone interact. energy: -0.852 local terms energy: -124.325416 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -280.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.230397 (E_RNA) where: Base-Base interactions energy: -163.270 where: short stacking energy: -66.921 Base-Backbone interact. energy: 1.396 local terms energy: -118.356298 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -0.310 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -655.863490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.863490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.840091 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -199.962 Base-Backbone interact. energy: -0.097 local terms energy: -229.055781 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -634.925711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.925711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.120077 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -195.165 Base-Backbone interact. energy: 0.065 local terms energy: -217.242931 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -631.003950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.003950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.123821 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -185.271 Base-Backbone interact. energy: -2.150 local terms energy: -197.113419 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: 2.120 (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: 144 Temperature: 1.050000 Total energy: -596.839296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.839296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.406659 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -170.182 Base-Backbone interact. energy: 2.627 local terms energy: -202.477032 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -589.661107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205493 (E_RNA) where: Base-Base interactions energy: -404.990 where: short stacking energy: -175.343 Base-Backbone interact. energy: 1.088 local terms energy: -188.303576 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -543.876294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.876294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.623579 (E_RNA) where: Base-Base interactions energy: -347.115 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.608 local terms energy: -196.900508 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -53.042 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -376.293342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.293342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.732788 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.452 local terms energy: -152.104298 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -377.582133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.582133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.987367 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.521 local terms energy: -151.355173 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 1.405 (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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -303.431068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.431068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.665585 (E_RNA) where: Base-Base interactions energy: -161.537 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.370 local terms energy: -141.758591 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -11.086 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -323.459511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.459511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.975955 (E_RNA) where: Base-Base interactions energy: -190.004 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.384 local terms energy: -135.588159 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -651.366465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.366465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.995549 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -195.547 Base-Backbone interact. energy: -0.365 local terms energy: -225.289685 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -623.891594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.891594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.159772 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -190.004 Base-Backbone interact. energy: -0.302 local terms energy: -212.827371 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -57.291 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -625.838136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.838136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.685522 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -199.844 Base-Backbone interact. energy: -0.203 local terms energy: -213.824476 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -595.465270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841606 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -180.334 Base-Backbone interact. energy: 0.169 local terms energy: -203.588685 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -590.451453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.451453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380576 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -186.688 Base-Backbone interact. energy: -0.218 local terms energy: -210.159142 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. 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: -534.833336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240144 (E_RNA) where: Base-Base interactions energy: -343.442 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.275 local terms energy: -193.523182 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -359.925136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.925136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.970862 (E_RNA) where: Base-Base interactions energy: -225.370 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.320 local terms energy: -134.280947 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -350.454976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.454976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.256052 (E_RNA) where: Base-Base interactions energy: -198.985 where: short stacking energy: -79.906 Base-Backbone interact. energy: 0.157 local terms energy: -153.427764 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -287.911306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.911306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.525457 (E_RNA) where: Base-Base interactions energy: -156.908 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.344 local terms energy: -132.273619 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 1.614 (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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -304.462530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.462530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.133293 (E_RNA) where: Base-Base interactions energy: -163.166 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.766 local terms energy: -142.201188 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -640.185432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.185432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.949334 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -206.457 Base-Backbone interact. energy: -0.205 local terms energy: -212.183205 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 1.764 (S_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: 146 Temperature: 0.950000 Total energy: -627.567194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.567194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.647965 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -182.891 Base-Backbone interact. energy: -0.640 local terms energy: -215.721088 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 3.081 (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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -614.763151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.763151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.130317 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -184.161 Base-Backbone interact. energy: -0.046 local terms energy: -210.798979 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 2.367 (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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -611.059173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.445345 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -183.877 Base-Backbone interact. energy: 0.726 local terms energy: -205.464127 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -592.212587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338657 (E_RNA) where: Base-Base interactions energy: -400.343 where: short stacking energy: -166.822 Base-Backbone interact. energy: -1.396 local terms energy: -192.599237 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -521.444400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.444400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.405328 (E_RNA) where: Base-Base interactions energy: -341.852 where: short stacking energy: -161.875 Base-Backbone interact. energy: 0.292 local terms energy: -181.845513 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -362.204487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.204487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.356416 (E_RNA) where: Base-Base interactions energy: -213.272 where: short stacking energy: -94.859 Base-Backbone interact. energy: 2.969 local terms energy: -152.053241 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -334.783511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.783511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.341357 (E_RNA) where: Base-Base interactions energy: -197.597 where: short stacking energy: -84.871 Base-Backbone interact. energy: -1.327 local terms energy: -137.418062 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -329.265700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.265700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.250626 (E_RNA) where: Base-Base interactions energy: -194.779 where: short stacking energy: -88.513 Base-Backbone interact. energy: -0.760 local terms energy: -135.711567 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -313.279166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.279166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.464728 (E_RNA) where: Base-Base interactions energy: -178.504 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.417 local terms energy: -134.544079 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -9.156 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: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -645.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.828749 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -188.409 Base-Backbone interact. energy: -0.076 local terms energy: -234.642798 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -643.223398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.223398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.198291 (E_RNA) where: Base-Base interactions energy: -430.645 where: short stacking energy: -206.131 Base-Backbone interact. energy: -0.029 local terms energy: -215.524454 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -70.676 Dist. restrs. and SS energy: 2.975 (S_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: -607.361921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124171 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -178.720 Base-Backbone interact. energy: 0.948 local terms energy: -212.918988 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. 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: -600.662280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365901 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -182.210 Base-Backbone interact. energy: -0.497 local terms energy: -204.879704 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -589.392242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.392242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.754347 (E_RNA) where: Base-Base interactions energy: -394.720 where: short stacking energy: -179.994 Base-Backbone interact. energy: 1.458 local terms energy: -198.492270 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -551.310350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.310350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410694 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -167.600 Base-Backbone interact. energy: -1.064 local terms energy: -172.399688 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -375.805088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.805088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.909910 (E_RNA) where: Base-Base interactions energy: -211.072 where: short stacking energy: -106.913 Base-Backbone interact. energy: -1.078 local terms energy: -163.759860 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -20.307 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -345.627470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.627470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.147855 (E_RNA) where: Base-Base interactions energy: -201.186 where: short stacking energy: -95.503 Base-Backbone interact. energy: -0.270 local terms energy: -146.692005 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -326.362885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.362885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.120439 (E_RNA) where: Base-Base interactions energy: -203.740 where: short stacking energy: -84.015 Base-Backbone interact. energy: -1.242 local terms energy: -124.138522 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -305.725963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.725963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.558838 (E_RNA) where: Base-Base interactions energy: -191.146 where: short stacking energy: -84.747 Base-Backbone interact. energy: 2.005 local terms energy: -117.417685 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -646.896687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.896687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.313749 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -195.719 Base-Backbone interact. energy: -0.032 local terms energy: -226.535296 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: 2.417 (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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -643.980880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.980880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.347048 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -191.338 Base-Backbone interact. energy: -1.437 local terms energy: -204.260883 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -624.544581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.544581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.087177 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -180.203 Base-Backbone interact. energy: -0.522 local terms energy: -209.225304 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. 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: -583.625593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533411 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -181.403 Base-Backbone interact. energy: -0.148 local terms energy: -202.407959 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -576.901430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144956 (E_RNA) where: Base-Base interactions energy: -387.389 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.445 local terms energy: -191.311730 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 2.244 (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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -562.883268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691026 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -171.969 Base-Backbone interact. energy: -0.160 local terms energy: -194.419943 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. 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: -380.947048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.947048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.774282 (E_RNA) where: Base-Base interactions energy: -240.159 where: short stacking energy: -102.920 Base-Backbone interact. energy: -2.662 local terms energy: -140.953054 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -376.449031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.449031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.360365 (E_RNA) where: Base-Base interactions energy: -228.432 where: short stacking energy: -114.206 Base-Backbone interact. energy: 2.500 local terms energy: -151.428819 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -371.150209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.150209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.921282 (E_RNA) where: Base-Base interactions energy: -223.333 where: short stacking energy: -97.830 Base-Backbone interact. energy: -0.413 local terms energy: -151.175083 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -297.402017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.402017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.426534 (E_RNA) where: Base-Base interactions energy: -174.912 where: short stacking energy: -71.899 Base-Backbone interact. energy: -2.214 local terms energy: -120.300102 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -9.077 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -646.177672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.177672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.527267 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -193.811 Base-Backbone interact. energy: -0.120 local terms energy: -225.274149 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -58.657 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -636.831902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.831902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.830566 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -188.554 Base-Backbone interact. energy: -0.509 local terms energy: -215.644622 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -65.831 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -621.313826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.313826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.819118 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -185.283 Base-Backbone interact. energy: -0.550 local terms energy: -196.551880 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -55.552 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -594.151905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556904 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.398 local terms energy: -201.154654 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 1.405 (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: 149 Temperature: 1.100000 Total energy: -568.598597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845896 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.491 local terms energy: -195.850740 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 2.247 (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: 149 Temperature: 1.150000 Total energy: -549.174741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.174741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489405 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.137 local terms energy: -189.690167 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -358.343969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.343969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.218169 (E_RNA) where: Base-Base interactions energy: -225.388 where: short stacking energy: -100.231 Base-Backbone interact. energy: 1.426 local terms energy: -137.256007 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 2.874 (S_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: 149 Temperature: 1.250000 Total energy: -390.353025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.353025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.110827 (E_RNA) where: Base-Base interactions energy: -240.158 where: short stacking energy: -111.689 Base-Backbone interact. energy: 1.046 local terms energy: -152.998054 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 1.758 (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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -323.856877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.856877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.088357 (E_RNA) where: Base-Base interactions energy: -194.844 where: short stacking energy: -81.875 Base-Backbone interact. energy: 2.118 local terms energy: -131.362806 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -276.251087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.251087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.431652 (E_RNA) where: Base-Base interactions energy: -141.107 where: short stacking energy: -50.467 Base-Backbone interact. energy: -0.412 local terms energy: -134.912172 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -646.960681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.960681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.538348 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -185.397 Base-Backbone interact. energy: -0.473 local terms energy: -220.876504 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -63.759 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -639.495663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.495663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.700884 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -199.630 Base-Backbone interact. energy: -0.143 local terms energy: -209.770072 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: 2.205 (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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -608.226873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.226873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.925770 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -190.456 Base-Backbone interact. energy: 0.363 local terms energy: -215.495933 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -63.407 Dist. restrs. and SS energy: 2.699 (S_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: 150 Temperature: 1.050000 Total energy: -595.902802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668360 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.856 local terms energy: -183.275368 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -593.915709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219814 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -184.670 Base-Backbone interact. energy: -0.102 local terms energy: -203.740673 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -507.876146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.876146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075614 (E_RNA) where: Base-Base interactions energy: -339.048 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.313 local terms energy: -170.713922 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 2.199 (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: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -414.096706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.096706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.546789 (E_RNA) where: Base-Base interactions energy: -261.019 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.367 local terms energy: -154.160881 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 1.450 (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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -362.382770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.382770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.603058 (E_RNA) where: Base-Base interactions energy: -217.083 where: short stacking energy: -103.996 Base-Backbone interact. energy: 0.333 local terms energy: -147.853053 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -317.802847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.802847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.385694 (E_RNA) where: Base-Base interactions energy: -181.805 where: short stacking energy: -92.664 Base-Backbone interact. energy: -0.623 local terms energy: -135.957864 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -14.381 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -316.371143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.371143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.454863 (E_RNA) where: Base-Base interactions energy: -182.167 where: short stacking energy: -76.958 Base-Backbone interact. energy: -0.910 local terms energy: -133.377744 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -12.773 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -646.934870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.934870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.193756 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -197.831 Base-Backbone interact. energy: -0.243 local terms energy: -214.019574 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -64.310 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -629.171740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.171740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.088929 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -184.173 Base-Backbone interact. energy: -0.267 local terms energy: -204.038274 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -622.570987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.570987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.916254 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -188.230 Base-Backbone interact. energy: -0.363 local terms energy: -208.353106 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -606.910028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.910028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562302 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -191.339 Base-Backbone interact. energy: -0.046 local terms energy: -209.026489 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -572.326460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182277 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.630 local terms energy: -203.891687 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. 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: -510.606545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.292627 (E_RNA) where: Base-Base interactions energy: -335.615 where: short stacking energy: -151.674 Base-Backbone interact. energy: 1.597 local terms energy: -179.274381 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -422.267646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.267646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214851 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -113.943 Base-Backbone interact. energy: 3.074 local terms energy: -160.314326 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -367.922518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.922518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.276511 (E_RNA) where: Base-Base interactions energy: -226.336 where: short stacking energy: -99.762 Base-Backbone interact. energy: -1.498 local terms energy: -141.443189 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -327.489209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.708898 (E_RNA) where: Base-Base interactions energy: -200.876 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.578 local terms energy: -126.255427 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -14.008 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: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -292.651759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.651759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.587462 (E_RNA) where: Base-Base interactions energy: -152.747 where: short stacking energy: -79.779 Base-Backbone interact. energy: -0.653 local terms energy: -140.187326 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -641.182025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.182025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.834093 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -199.071 Base-Backbone interact. energy: -0.182 local terms energy: -218.764213 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -629.677040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.677040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.612313 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -199.752 Base-Backbone interact. energy: 0.073 local terms energy: -194.653840 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -616.675971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.675971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.313164 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -196.072 Base-Backbone interact. energy: 0.324 local terms energy: -204.316097 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -610.015805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.015805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.551841 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -185.328 Base-Backbone interact. energy: -0.500 local terms energy: -212.249747 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 2.536 (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: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -609.656534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.656534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.246481 (E_RNA) where: Base-Base interactions energy: -396.611 where: short stacking energy: -179.445 Base-Backbone interact. energy: -0.587 local terms energy: -215.048234 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -63.160 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -515.478497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.241967 (E_RNA) where: Base-Base interactions energy: -341.029 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.161 local terms energy: -176.051708 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 1.763 (S_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: 152 Temperature: 1.200000 Total energy: -434.876268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.876268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.696445 (E_RNA) where: Base-Base interactions energy: -267.540 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.428 local terms energy: -169.728092 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -359.511391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.511391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.432938 (E_RNA) where: Base-Base interactions energy: -210.287 where: short stacking energy: -97.246 Base-Backbone interact. energy: 0.421 local terms energy: -151.566799 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -311.509316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.509316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.911229 (E_RNA) where: Base-Base interactions energy: -176.279 where: short stacking energy: -82.083 Base-Backbone interact. energy: -1.070 local terms energy: -134.562351 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -21.614 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: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -278.099393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.099393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.132060 (E_RNA) where: Base-Base interactions energy: -154.176 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.023 local terms energy: -123.933264 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -11.225 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: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -652.288757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.288757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.305612 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -192.962 Base-Backbone interact. energy: -0.447 local terms energy: -223.189667 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -637.091313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.091313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.213687 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -189.983 Base-Backbone interact. energy: -0.377 local terms energy: -215.155437 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -62.695 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: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -629.791113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.791113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.217923 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -190.174 Base-Backbone interact. energy: -0.562 local terms energy: -214.358316 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -593.624988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.624988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915986 (E_RNA) where: Base-Base interactions energy: -391.910 where: short stacking energy: -182.152 Base-Backbone interact. energy: -0.445 local terms energy: -203.560478 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 2.291 (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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -578.848034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.848034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600779 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.231 local terms energy: -180.918880 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -498.347364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.347364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.239421 (E_RNA) where: Base-Base interactions energy: -328.533 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.444 local terms energy: -171.263192 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 1.892 (S_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: 153 Temperature: 1.200000 Total energy: -409.143134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.143134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.297124 (E_RNA) where: Base-Base interactions energy: -241.265 where: short stacking energy: -112.840 Base-Backbone interact. energy: 0.872 local terms energy: -169.903891 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 1.154 (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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -364.074584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.074584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.972084 (E_RNA) where: Base-Base interactions energy: -232.454 where: short stacking energy: -98.315 Base-Backbone interact. energy: -1.399 local terms energy: -131.119032 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -334.950877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.950877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.598958 (E_RNA) where: Base-Base interactions energy: -195.451 where: short stacking energy: -89.577 Base-Backbone interact. energy: 1.434 local terms energy: -143.581761 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -276.986128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.986128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.887164 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -62.293 Base-Backbone interact. energy: -1.075 local terms energy: -120.474643 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -3.912 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -663.282917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.282917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.212036 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -202.570 Base-Backbone interact. energy: -0.324 local terms energy: -227.813789 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -632.529236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.529236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.920688 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -196.793 Base-Backbone interact. energy: 0.633 local terms energy: -216.688142 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -637.473040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.473040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.395039 (E_RNA) where: Base-Base interactions energy: -426.720 where: short stacking energy: -203.592 Base-Backbone interact. energy: -0.044 local terms energy: -213.631550 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. 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: -625.819366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.819366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.091356 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -184.184 Base-Backbone interact. energy: -0.414 local terms energy: -204.815383 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -582.837252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.837252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775148 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.368 local terms energy: -193.342203 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -56.289 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. 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: -506.516500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.516500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116201 (E_RNA) where: Base-Base interactions energy: -331.779 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.210 local terms energy: -176.126760 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -397.303877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.303877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.782935 (E_RNA) where: Base-Base interactions energy: -238.903 where: short stacking energy: -113.114 Base-Backbone interact. energy: 0.140 local terms energy: -160.020427 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 1.479 (S_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: 154 Temperature: 1.250000 Total energy: -384.309675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.309675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.261661 (E_RNA) where: Base-Base interactions energy: -214.138 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.067 local terms energy: -173.055908 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -340.591572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.591572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.168056 (E_RNA) where: Base-Base interactions energy: -210.623 where: short stacking energy: -95.174 Base-Backbone interact. energy: -1.144 local terms energy: -131.400939 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -272.795923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.795923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.951451 (E_RNA) where: Base-Base interactions energy: -159.328 where: short stacking energy: -78.608 Base-Backbone interact. energy: 1.572 local terms energy: -115.195683 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -11.006 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: 155 Temperature: 0.900000 Total energy: -641.145286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.145286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.756445 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -195.192 Base-Backbone interact. energy: -0.045 local terms energy: -216.357232 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -643.243004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.243004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.915057 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -200.389 Base-Backbone interact. energy: -0.545 local terms energy: -214.802876 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -611.957118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.957118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332254 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -177.643 Base-Backbone interact. energy: -0.909 local terms energy: -209.560523 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -597.595948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.324885 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -181.133 Base-Backbone interact. energy: -0.200 local terms energy: -194.154871 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: 2.729 (S_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: 155 Temperature: 1.100000 Total energy: -566.682277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809076 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -178.160 Base-Backbone interact. energy: -0.413 local terms energy: -185.679585 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -506.727084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.548704 (E_RNA) where: Base-Base interactions energy: -333.954 where: short stacking energy: -136.812 Base-Backbone interact. energy: 0.285 local terms energy: -173.880277 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -394.992423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.992423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377898 (E_RNA) where: Base-Base interactions energy: -242.403 where: short stacking energy: -107.182 Base-Backbone interact. energy: -1.092 local terms energy: -153.882395 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 2.385 (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: 155 Temperature: 1.250000 Total energy: -366.468698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.468698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.441730 (E_RNA) where: Base-Base interactions energy: -219.259 where: short stacking energy: -105.268 Base-Backbone interact. energy: 0.349 local terms energy: -149.532127 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -327.412920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.412920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.227417 (E_RNA) where: Base-Base interactions energy: -178.068 where: short stacking energy: -79.107 Base-Backbone interact. energy: 1.036 local terms energy: -151.195110 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -261.841373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.841373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.947684 (E_RNA) where: Base-Base interactions energy: -139.209 where: short stacking energy: -74.392 Base-Backbone interact. energy: -1.436 local terms energy: -126.303420 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -659.888303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.888303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.351863 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -204.371 Base-Backbone interact. energy: 1.714 local terms energy: -231.484355 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -631.034171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.034171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.632333 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -203.453 Base-Backbone interact. energy: -0.057 local terms energy: -218.786172 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -615.481935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.481935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.648028 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -191.369 Base-Backbone interact. energy: -0.358 local terms energy: -218.281736 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 2.166 (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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -598.750557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.750557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741887 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.899 local terms energy: -198.540694 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -579.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176354 (E_RNA) where: Base-Base interactions energy: -382.169 where: short stacking energy: -166.659 Base-Backbone interact. energy: -2.007 local terms energy: -197.000114 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -497.538362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.546887 (E_RNA) where: Base-Base interactions energy: -335.625 where: short stacking energy: -144.987 Base-Backbone interact. energy: 0.812 local terms energy: -164.734557 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 2.009 (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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -375.885688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.885688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.991590 (E_RNA) where: Base-Base interactions energy: -243.324 where: short stacking energy: -98.825 Base-Backbone interact. energy: -1.005 local terms energy: -135.662516 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -366.648785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.648785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.792283 (E_RNA) where: Base-Base interactions energy: -222.696 where: short stacking energy: -115.496 Base-Backbone interact. energy: 0.630 local terms energy: -146.725598 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 2.143 (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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -300.111450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.111450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.995165 (E_RNA) where: Base-Base interactions energy: -170.651 where: short stacking energy: -77.283 Base-Backbone interact. energy: -1.210 local terms energy: -129.133793 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -273.058151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.058151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529770 (E_RNA) where: Base-Base interactions energy: -157.158 where: short stacking energy: -74.161 Base-Backbone interact. energy: -0.604 local terms energy: -116.767511 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. 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: -664.798096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.798096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.599226 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -201.265 Base-Backbone interact. energy: -0.335 local terms energy: -231.084707 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -638.904343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.904343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.219589 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -197.677 Base-Backbone interact. energy: -0.050 local terms energy: -219.745300 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 1.315 (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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -604.995569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.216271 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -186.071 Base-Backbone interact. energy: -0.601 local terms energy: -199.816354 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -601.476836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.323722 (E_RNA) where: Base-Base interactions energy: -389.284 where: short stacking energy: -174.537 Base-Backbone interact. energy: -2.015 local terms energy: -213.025254 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -571.842363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.462525 (E_RNA) where: Base-Base interactions energy: -374.799 where: short stacking energy: -162.413 Base-Backbone interact. energy: 1.522 local terms energy: -201.185619 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -54.461 Dist. restrs. and SS energy: 2.620 (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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -511.198773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.198773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.239397 (E_RNA) where: Base-Base interactions energy: -329.928 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.650 local terms energy: -181.661615 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -392.514914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.514914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.690734 (E_RNA) where: Base-Base interactions energy: -232.136 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.418 local terms energy: -162.136690 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -352.283067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.283067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.429522 (E_RNA) where: Base-Base interactions energy: -211.134 where: short stacking energy: -105.554 Base-Backbone interact. energy: -0.578 local terms energy: -143.717713 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -307.330297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.330297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.389966 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -84.914 Base-Backbone interact. energy: -1.174 local terms energy: -113.407240 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -7.783 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: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -318.034375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.034375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.561662 (E_RNA) where: Base-Base interactions energy: -209.065 where: short stacking energy: -98.270 Base-Backbone interact. energy: -0.047 local terms energy: -111.449892 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -661.823369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.823369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.463001 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -195.614 Base-Backbone interact. energy: -1.943 local terms energy: -220.265716 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -61.298 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -634.223743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.223743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.067127 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -195.250 Base-Backbone interact. energy: -0.457 local terms energy: -219.032528 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -622.892372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.892372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.068226 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -188.144 Base-Backbone interact. energy: 0.753 local terms energy: -213.391065 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -609.766248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.766248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.970538 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -192.829 Base-Backbone interact. energy: -0.037 local terms energy: -206.676384 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -559.583800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626600 (E_RNA) where: Base-Base interactions energy: -376.340 where: short stacking energy: -164.204 Base-Backbone interact. energy: -1.917 local terms energy: -183.369921 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -472.481929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.481929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.549609 (E_RNA) where: Base-Base interactions energy: -297.151 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.070 local terms energy: -176.328408 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -404.297104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.297104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.751538 (E_RNA) where: Base-Base interactions energy: -250.445 where: short stacking energy: -98.177 Base-Backbone interact. energy: 4.778 local terms energy: -160.084387 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -335.055571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.055571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.157263 (E_RNA) where: Base-Base interactions energy: -181.418 where: short stacking energy: -82.094 Base-Backbone interact. energy: -1.628 local terms energy: -153.111331 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -326.505047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.505047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.563188 (E_RNA) where: Base-Base interactions energy: -187.444 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.004 local terms energy: -141.115247 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -278.151260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.151260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.013300 (E_RNA) where: Base-Base interactions energy: -173.861 where: short stacking energy: -64.398 Base-Backbone interact. energy: 1.815 local terms energy: -106.967253 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -667.021598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.021598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.801294 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -207.318 Base-Backbone interact. energy: -0.635 local terms energy: -232.774562 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -652.031946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.031946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.036796 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -208.460 Base-Backbone interact. energy: -0.043 local terms energy: -229.586642 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: 2.005 (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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -620.494778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.494778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.838692 (E_RNA) where: Base-Base interactions energy: -406.520 where: short stacking energy: -185.683 Base-Backbone interact. energy: -0.268 local terms energy: -216.051104 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 2.344 (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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -594.305364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.137561 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.527 local terms energy: -207.324060 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 1.832 (S_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: 159 Temperature: 1.100000 Total energy: -596.263931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993115 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -181.332 Base-Backbone interact. energy: -0.177 local terms energy: -209.407997 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -475.811537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.811537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985622 (E_RNA) where: Base-Base interactions energy: -300.461 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.153 local terms energy: -176.371096 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 1.174 (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: 159 Temperature: 1.200000 Total energy: -400.095959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.095959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.112614 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.820 local terms energy: -150.460086 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -385.573900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.146737 (E_RNA) where: Base-Base interactions energy: -233.392 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.937 local terms energy: -152.816815 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -309.381605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.381605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.578487 (E_RNA) where: Base-Base interactions energy: -177.041 where: short stacking energy: -86.853 Base-Backbone interact. energy: -1.320 local terms energy: -131.216944 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -286.569909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.569909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.173160 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -84.958 Base-Backbone interact. energy: 0.886 local terms energy: -117.123851 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -658.408899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.408899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.777503 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -202.225 Base-Backbone interact. energy: -0.178 local terms energy: -223.289414 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -68.345 Dist. restrs. and SS energy: 2.369 (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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -643.759413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.759413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.106899 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -211.385 Base-Backbone interact. energy: 1.083 local terms energy: -222.749095 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -613.950747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.950747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.639235 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -182.327 Base-Backbone interact. energy: -0.821 local terms energy: -194.076668 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. 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: -600.769347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979345 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -187.137 Base-Backbone interact. energy: -0.193 local terms energy: -199.346629 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -591.549254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.549254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476602 (E_RNA) where: Base-Base interactions energy: -396.437 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.186 local terms energy: -196.853962 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -57.827 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -493.155106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.155106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.961391 (E_RNA) where: Base-Base interactions energy: -319.109 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.925 local terms energy: -174.927670 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -395.157905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.157905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.934177 (E_RNA) where: Base-Base interactions energy: -234.850 where: short stacking energy: -120.949 Base-Backbone interact. energy: -0.212 local terms energy: -162.871970 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -394.195734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.195734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.064773 (E_RNA) where: Base-Base interactions energy: -239.601 where: short stacking energy: -116.179 Base-Backbone interact. energy: 1.185 local terms energy: -156.648295 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -307.285390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.285390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.325168 (E_RNA) where: Base-Base interactions energy: -182.817 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.491 local terms energy: -124.017067 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -11.955 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: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -267.364099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.364099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.712618 (E_RNA) where: Base-Base interactions energy: -152.468 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.941 local terms energy: -118.304035 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -652.017917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.017917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.365253 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -197.389 Base-Backbone interact. energy: -1.121 local terms energy: -209.101016 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: 2.347 (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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -655.991935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.991935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.625937 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -200.855 Base-Backbone interact. energy: -0.114 local terms energy: -235.186273 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 1.634 (S_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: 161 Temperature: 1.000000 Total energy: -625.921740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.921740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.240785 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -185.427 Base-Backbone interact. energy: -0.985 local terms energy: -214.514051 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -61.756 Dist. restrs. and SS energy: 2.319 (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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -602.125694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.125694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726548 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -186.027 Base-Backbone interact. energy: -0.306 local terms energy: -206.850632 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -592.539653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.925496 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -183.993 Base-Backbone interact. energy: -0.263 local terms energy: -209.736638 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -474.979867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999906 (E_RNA) where: Base-Base interactions energy: -309.300 where: short stacking energy: -135.134 Base-Backbone interact. energy: -0.195 local terms energy: -168.504442 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 3.020 (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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -445.570781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.570781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.698137 (E_RNA) where: Base-Base interactions energy: -287.446 where: short stacking energy: -118.881 Base-Backbone interact. energy: -1.442 local terms energy: -158.809535 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -362.927317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.927317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.889107 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -103.475 Base-Backbone interact. energy: -0.364 local terms energy: -142.093688 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -287.184920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.184920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.554090 (E_RNA) where: Base-Base interactions energy: -143.828 where: short stacking energy: -64.647 Base-Backbone interact. energy: -1.403 local terms energy: -142.323889 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -291.494732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.494732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.334180 (E_RNA) where: Base-Base interactions energy: -182.644 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.791 local terms energy: -109.899771 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -657.356149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.356149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.305178 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -205.471 Base-Backbone interact. energy: -0.043 local terms energy: -229.234999 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -643.408013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.408013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.536531 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -199.286 Base-Backbone interact. energy: -0.003 local terms energy: -227.834847 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -72.659 Dist. restrs. and SS energy: 2.129 (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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -615.570207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.570207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.588148 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.106 local terms energy: -211.893276 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -63.272 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -597.359594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.303740 (E_RNA) where: Base-Base interactions energy: -402.107 where: short stacking energy: -172.938 Base-Backbone interact. energy: 0.293 local terms energy: -197.489916 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 1.944 (S_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: 162 Temperature: 1.100000 Total energy: -577.236709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.705948 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -164.726 Base-Backbone interact. energy: -1.550 local terms energy: -199.312259 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. 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: -482.806936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.806936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.192138 (E_RNA) where: Base-Base interactions energy: -312.926 where: short stacking energy: -138.323 Base-Backbone interact. energy: 0.220 local terms energy: -172.486061 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -414.701720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.701720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.019477 (E_RNA) where: Base-Base interactions energy: -277.475 where: short stacking energy: -114.385 Base-Backbone interact. energy: 0.823 local terms energy: -140.367488 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 2.318 (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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -342.441781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.441781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.971793 (E_RNA) where: Base-Base interactions energy: -210.447 where: short stacking energy: -87.118 Base-Backbone interact. energy: 1.832 local terms energy: -134.356486 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -333.518061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.517733 (E_RNA) where: Base-Base interactions energy: -193.981 where: short stacking energy: -79.034 Base-Backbone interact. energy: -0.217 local terms energy: -140.318955 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -288.154302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.154302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.026552 (E_RNA) where: Base-Base interactions energy: -160.367 where: short stacking energy: -73.814 Base-Backbone interact. energy: -1.257 local terms energy: -127.402393 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -647.819465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.819465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.344277 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -210.761 Base-Backbone interact. energy: -0.488 local terms energy: -216.499108 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -65.498 Dist. restrs. and SS energy: 2.525 (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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -630.577323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.577323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.199692 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -195.608 Base-Backbone interact. energy: -0.857 local terms energy: -218.714346 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -618.745120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.745120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.536126 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -186.752 Base-Backbone interact. energy: -0.554 local terms energy: -197.896909 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -603.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.041245 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -186.681 Base-Backbone interact. energy: -0.337 local terms energy: -199.685392 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 2.580 (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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -599.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611440 (E_RNA) where: Base-Base interactions energy: -398.308 where: short stacking energy: -179.125 Base-Backbone interact. energy: -0.054 local terms energy: -204.248660 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -518.125482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.125482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.848206 (E_RNA) where: Base-Base interactions energy: -336.094 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.259 local terms energy: -184.495050 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -390.118357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.118357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.129706 (E_RNA) where: Base-Base interactions energy: -247.596 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.802 local terms energy: -142.731942 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 1.011 (S_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: 163 Temperature: 1.250000 Total energy: -366.931557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.931557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.209145 (E_RNA) where: Base-Base interactions energy: -235.713 where: short stacking energy: -100.728 Base-Backbone interact. energy: -1.067 local terms energy: -133.429170 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -318.245299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.245299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.050724 (E_RNA) where: Base-Base interactions energy: -192.297 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.991 local terms energy: -125.763125 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -21.272 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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -307.543771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.543771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.103155 (E_RNA) where: Base-Base interactions energy: -182.509 where: short stacking energy: -79.550 Base-Backbone interact. energy: -0.578 local terms energy: -125.016532 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -656.072208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.072208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.252117 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -216.818 Base-Backbone interact. energy: -0.221 local terms energy: -216.798004 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 2.180 (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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -616.423856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.423856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.791218 (E_RNA) where: Base-Base interactions energy: -403.930 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.799 local terms energy: -214.062544 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -620.390176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.390176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.409695 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -184.541 Base-Backbone interact. energy: -0.498 local terms energy: -200.840862 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -606.603384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.603384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369654 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -177.530 Base-Backbone interact. energy: -0.082 local terms energy: -199.177077 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -599.913400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.913400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260747 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -189.699 Base-Backbone interact. energy: -0.873 local terms energy: -205.788112 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -523.553237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.553237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.732598 (E_RNA) where: Base-Base interactions energy: -335.848 where: short stacking energy: -149.258 Base-Backbone interact. energy: -1.153 local terms energy: -188.731283 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -395.360017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.410062 (E_RNA) where: Base-Base interactions energy: -243.004 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.506 local terms energy: -152.899930 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -352.760389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.760389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.440582 (E_RNA) where: Base-Base interactions energy: -216.017 where: short stacking energy: -84.685 Base-Backbone interact. energy: -1.629 local terms energy: -137.794958 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -357.567882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.567882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.586637 (E_RNA) where: Base-Base interactions energy: -199.416 where: short stacking energy: -104.196 Base-Backbone interact. energy: -1.605 local terms energy: -157.565623 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -298.583800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.583800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.670707 (E_RNA) where: Base-Base interactions energy: -158.499 where: short stacking energy: -66.817 Base-Backbone interact. energy: -0.098 local terms energy: -140.073085 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -12.055 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: 165 Temperature: 0.900000 Total energy: -642.769219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.769219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.549456 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -192.385 Base-Backbone interact. energy: -0.304 local terms energy: -213.530970 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -633.692369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.692369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.053178 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -193.869 Base-Backbone interact. energy: -0.459 local terms energy: -218.597853 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 2.361 (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: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -617.821605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.821605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.581881 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -183.091 Base-Backbone interact. energy: -0.973 local terms energy: -206.189672 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -603.687151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.687151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754577 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -182.148 Base-Backbone interact. energy: -0.375 local terms energy: -198.019777 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -589.775801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498048 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -181.282 Base-Backbone interact. energy: -0.976 local terms energy: -195.727287 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -490.964496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.964496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.837446 (E_RNA) where: Base-Base interactions energy: -327.785 where: short stacking energy: -128.200 Base-Backbone interact. energy: -1.548 local terms energy: -163.503789 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -381.939439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.939439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834459 (E_RNA) where: Base-Base interactions energy: -227.960 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.696 local terms energy: -155.177999 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -341.757089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.757089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.329244 (E_RNA) where: Base-Base interactions energy: -196.326 where: short stacking energy: -78.486 Base-Backbone interact. energy: -0.554 local terms energy: -146.449170 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 1.572 (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: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -335.840579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.840579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.027275 (E_RNA) where: Base-Base interactions energy: -206.874 where: short stacking energy: -89.840 Base-Backbone interact. energy: 1.050 local terms energy: -133.202711 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -288.787586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.787586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.134466 (E_RNA) where: Base-Base interactions energy: -181.823 where: short stacking energy: -74.554 Base-Backbone interact. energy: 2.747 local terms energy: -111.059155 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 1.347 (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: 166 Temperature: 0.900000 Total energy: -660.697405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.194893 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.072 local terms energy: -220.434845 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -633.530371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.530371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.852087 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -192.477 Base-Backbone interact. energy: -0.153 local terms energy: -228.681341 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -64.199 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -613.752495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.752495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.763094 (E_RNA) where: Base-Base interactions energy: -410.526 where: short stacking energy: -182.292 Base-Backbone interact. energy: -0.014 local terms energy: -205.223258 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 2.011 (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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -604.318765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.318765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276682 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -181.139 Base-Backbone interact. energy: -0.516 local terms energy: -204.710442 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. 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: -582.283622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732586 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.507 local terms energy: -194.579427 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -518.684080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.684080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089649 (E_RNA) where: Base-Base interactions energy: -337.396 where: short stacking energy: -144.981 Base-Backbone interact. energy: 3.210 local terms energy: -186.903517 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -372.715818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.715818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.123291 (E_RNA) where: Base-Base interactions energy: -236.659 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.092 local terms energy: -138.372233 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -342.766241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.766241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.052917 (E_RNA) where: Base-Base interactions energy: -195.613 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.098 local terms energy: -149.342017 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -342.091489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.091489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.013677 (E_RNA) where: Base-Base interactions energy: -207.029 where: short stacking energy: -94.099 Base-Backbone interact. energy: -1.927 local terms energy: -136.057988 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -292.653668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.653668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.518220 (E_RNA) where: Base-Base interactions energy: -163.713 where: short stacking energy: -66.062 Base-Backbone interact. energy: -0.755 local terms energy: -129.050285 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -666.823398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.823398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.563531 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -198.526 Base-Backbone interact. energy: -0.941 local terms energy: -227.198777 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -68.043 Dist. restrs. and SS energy: 2.740 (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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -626.682810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.682810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.610612 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -193.326 Base-Backbone interact. energy: -0.035 local terms energy: -212.670824 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -613.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.042870 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.565 local terms energy: -217.045564 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -625.852671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.852671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.013639 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -191.453 Base-Backbone interact. energy: -0.195 local terms energy: -205.266494 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 2.161 (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: 167 Temperature: 1.100000 Total energy: -575.815907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.815907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035456 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -161.619 Base-Backbone interact. energy: 0.711 local terms energy: -207.123689 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -521.489021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.489021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.175469 (E_RNA) where: Base-Base interactions energy: -337.305 where: short stacking energy: -151.642 Base-Backbone interact. energy: -1.861 local terms energy: -184.009826 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -390.568526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.568526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.667753 (E_RNA) where: Base-Base interactions energy: -231.048 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.515 local terms energy: -162.105015 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 3.099 (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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -335.761183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.761183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.986368 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.509 local terms energy: -125.860832 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -25.096 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -335.684031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.684031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.228088 (E_RNA) where: Base-Base interactions energy: -220.641 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.010 local terms energy: -117.577632 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 2.544 (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: 167 Temperature: 1.350000 Total energy: -294.191142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.191142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.680736 (E_RNA) where: Base-Base interactions energy: -163.188 where: short stacking energy: -86.802 Base-Backbone interact. energy: 0.898 local terms energy: -132.390728 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -15.394 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -677.033634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.033634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.877489 (E_RNA) where: Base-Base interactions energy: -458.787 where: short stacking energy: -214.669 Base-Backbone interact. energy: -0.073 local terms energy: -220.017776 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 1.844 (S_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: 168 Temperature: 0.950000 Total energy: -648.610844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.610844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.625484 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -204.819 Base-Backbone interact. energy: -0.287 local terms energy: -227.766829 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -70.008 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -641.049688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.049688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.758185 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -195.209 Base-Backbone interact. energy: -0.110 local terms energy: -220.289431 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -588.112583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803475 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -181.221 Base-Backbone interact. energy: -0.257 local terms energy: -198.377064 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -590.762624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055543 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.207 local terms energy: -202.843052 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -517.977665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.977665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.779058 (E_RNA) where: Base-Base interactions energy: -339.294 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.177 local terms energy: -179.307524 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -400.710295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.710295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.739016 (E_RNA) where: Base-Base interactions energy: -233.229 where: short stacking energy: -102.093 Base-Backbone interact. energy: -0.101 local terms energy: -169.409293 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -365.155996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.265401 (E_RNA) where: Base-Base interactions energy: -239.338 where: short stacking energy: -105.165 Base-Backbone interact. energy: 0.155 local terms energy: -126.081657 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -15.627 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -332.806304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.806304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.596599 (E_RNA) where: Base-Base interactions energy: -211.756 where: short stacking energy: -89.267 Base-Backbone interact. energy: 0.587 local terms energy: -123.426807 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. 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: -282.076266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.076266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.404194 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -73.569 Base-Backbone interact. energy: -1.053 local terms energy: -119.917486 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -2.009 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: 169 Temperature: 0.900000 Total energy: -663.708154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.708154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.544557 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -201.102 Base-Backbone interact. energy: -0.026 local terms energy: -224.514602 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -66.589 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -643.807854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.807854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.160601 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -190.721 Base-Backbone interact. energy: -0.145 local terms energy: -228.859767 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -623.939350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.939350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.794912 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -186.316 Base-Backbone interact. energy: -0.222 local terms energy: -211.837649 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -624.838157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.838157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.538067 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -192.650 Base-Backbone interact. energy: -0.296 local terms energy: -215.070815 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 2.700 (S_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: 169 Temperature: 1.100000 Total energy: -602.209505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.209505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127580 (E_RNA) where: Base-Base interactions energy: -408.681 where: short stacking energy: -184.283 Base-Backbone interact. energy: 0.273 local terms energy: -196.719295 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -487.597661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.597661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.339625 (E_RNA) where: Base-Base interactions energy: -311.067 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.419 local terms energy: -176.853371 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -388.171238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.464309 (E_RNA) where: Base-Base interactions energy: -222.857 where: short stacking energy: -104.524 Base-Backbone interact. energy: 0.716 local terms energy: -167.323213 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -414.329496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.329496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.365123 (E_RNA) where: Base-Base interactions energy: -262.316 where: short stacking energy: -100.320 Base-Backbone interact. energy: -1.267 local terms energy: -151.781982 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -340.414295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.414295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.906255 (E_RNA) where: Base-Base interactions energy: -221.581 where: short stacking energy: -102.375 Base-Backbone interact. energy: 0.285 local terms energy: -120.609748 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. 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: -281.319219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.319219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.798395 (E_RNA) where: Base-Base interactions energy: -147.174 where: short stacking energy: -53.145 Base-Backbone interact. energy: -1.511 local terms energy: -134.113793 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 1.479 (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: 170 Temperature: 0.900000 Total energy: -672.386769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.386769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.798003 (E_RNA) where: Base-Base interactions energy: -459.270 where: short stacking energy: -203.237 Base-Backbone interact. energy: -0.021 local terms energy: -215.507158 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -635.346738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.346738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.858805 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -192.199 Base-Backbone interact. energy: -0.333 local terms energy: -219.089493 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -627.480853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.480853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.885877 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -186.608 Base-Backbone interact. energy: -1.258 local terms energy: -208.342476 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -62.965 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -600.602734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515567 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.792 local terms energy: -203.102466 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 1.913 (S_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: 170 Temperature: 1.100000 Total energy: -580.609637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440824 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.956 local terms energy: -200.472498 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -478.647240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.647240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.821933 (E_RNA) where: Base-Base interactions energy: -308.596 where: short stacking energy: -125.451 Base-Backbone interact. energy: 1.717 local terms energy: -172.942525 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -493.110505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.110505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.185206 (E_RNA) where: Base-Base interactions energy: -320.781 where: short stacking energy: -144.905 Base-Backbone interact. energy: -1.354 local terms energy: -174.050368 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 3.075 (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: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -347.654724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.654724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.143767 (E_RNA) where: Base-Base interactions energy: -209.581 where: short stacking energy: -106.291 Base-Backbone interact. energy: -1.140 local terms energy: -138.422315 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -318.072810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.274510 (E_RNA) where: Base-Base interactions energy: -188.049 where: short stacking energy: -67.043 Base-Backbone interact. energy: -0.990 local terms energy: -130.236355 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -277.907096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.907096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.533304 (E_RNA) where: Base-Base interactions energy: -151.535 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.821 local terms energy: -132.177518 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -661.193933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.193933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.934082 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -203.000 Base-Backbone interact. energy: -1.195 local terms energy: -232.985243 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: 2.740 (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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -631.796659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.796659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.792871 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -193.392 Base-Backbone interact. energy: -0.003 local terms energy: -225.449279 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -625.846499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.846499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.855633 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -182.877 Base-Backbone interact. energy: -0.483 local terms energy: -216.633583 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -604.006744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567575 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -192.104 Base-Backbone interact. energy: -0.239 local terms energy: -203.734643 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -60.512 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -573.951297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.652843 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -159.135 Base-Backbone interact. energy: 0.709 local terms energy: -196.870538 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -55.724 Dist. restrs. and SS energy: 2.702 (S_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: 171 Temperature: 1.150000 Total energy: -509.986037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.986037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404281 (E_RNA) where: Base-Base interactions energy: -333.308 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.493 local terms energy: -180.603092 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -476.112072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.112072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.928682 (E_RNA) where: Base-Base interactions energy: -311.005 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.292 local terms energy: -165.632088 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -42.631 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -292.268093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.268093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.143127 (E_RNA) where: Base-Base interactions energy: -162.832 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.662 local terms energy: -129.649271 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.875 (S_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: 171 Temperature: 1.300000 Total energy: -333.803711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.803711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.235581 (E_RNA) where: Base-Base interactions energy: -206.545 where: short stacking energy: -91.977 Base-Backbone interact. energy: 3.116 local terms energy: -132.807005 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -319.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.753887 (E_RNA) where: Base-Base interactions energy: -192.567 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.429 local terms energy: -126.757161 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -660.881824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.881824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.398660 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -179.434 Base-Backbone interact. energy: -0.646 local terms energy: -222.849323 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -632.619193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.619193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.078223 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -191.062 Base-Backbone interact. energy: -1.027 local terms energy: -218.092217 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -68.236 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -612.246964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.246964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.240809 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -184.737 Base-Backbone interact. energy: -0.212 local terms energy: -199.063571 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -610.565394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.565394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081976 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -180.262 Base-Backbone interact. energy: -0.689 local terms energy: -196.750967 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -579.680278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.680278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063132 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.462 local terms energy: -187.948476 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 2.383 (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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -579.821045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222797 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.053 local terms energy: -194.927080 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 2.402 (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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -463.823249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.823249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.509979 (E_RNA) where: Base-Base interactions energy: -303.596 where: short stacking energy: -148.086 Base-Backbone interact. energy: 1.132 local terms energy: -162.045781 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -47.800 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -303.445451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.445451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.609261 (E_RNA) where: Base-Base interactions energy: -163.653 where: short stacking energy: -77.619 Base-Backbone interact. energy: 1.003 local terms energy: -140.959722 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -12.804 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -354.568139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.568139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.916364 (E_RNA) where: Base-Base interactions energy: -229.137 where: short stacking energy: -83.085 Base-Backbone interact. energy: 1.180 local terms energy: -126.959262 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -11.050 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: 172 Temperature: 1.350000 Total energy: -350.985144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.985144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.701187 (E_RNA) where: Base-Base interactions energy: -215.371 where: short stacking energy: -89.239 Base-Backbone interact. energy: -2.369 local terms energy: -134.960829 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -662.118399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.118399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.190821 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -199.460 Base-Backbone interact. energy: -0.484 local terms energy: -229.355611 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -623.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.210320 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -190.497 Base-Backbone interact. energy: -0.204 local terms energy: -206.226189 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 2.519 (S_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: 173 Temperature: 1.000000 Total energy: -612.001912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.001912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.621480 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.514 local terms energy: -207.563874 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. 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: -605.974341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.974341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.353270 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -181.707 Base-Backbone interact. energy: -0.069 local terms energy: -208.029079 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 2.379 (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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -557.864843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739101 (E_RNA) where: Base-Base interactions energy: -360.698 where: short stacking energy: -180.121 Base-Backbone interact. energy: 1.436 local terms energy: -201.477707 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 2.874 (S_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: 173 Temperature: 1.150000 Total energy: -550.328204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.328204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767751 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.016 local terms energy: -185.767167 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -478.773527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.773527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.555233 (E_RNA) where: Base-Base interactions energy: -314.537 where: short stacking energy: -141.551 Base-Backbone interact. energy: -0.271 local terms energy: -165.747475 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -343.921908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.881600 (E_RNA) where: Base-Base interactions energy: -212.782 where: short stacking energy: -96.793 Base-Backbone interact. energy: 1.124 local terms energy: -133.223349 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. 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: -294.734370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.734370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.088168 (E_RNA) where: Base-Base interactions energy: -162.597 where: short stacking energy: -80.058 Base-Backbone interact. energy: -0.975 local terms energy: -131.515986 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -341.818030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.818030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.166537 (E_RNA) where: Base-Base interactions energy: -205.680 where: short stacking energy: -90.170 Base-Backbone interact. energy: 0.677 local terms energy: -139.164139 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -651.690575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.690575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.010080 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -200.475 Base-Backbone interact. energy: 1.298 local terms energy: -218.820822 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -612.626684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.626684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.179566 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -185.890 Base-Backbone interact. energy: -0.163 local terms energy: -209.555729 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. 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: -621.215558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.215558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.753862 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -193.279 Base-Backbone interact. energy: -0.867 local terms energy: -208.364754 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -613.489601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.489601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.894244 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.617 local terms energy: -200.994557 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 2.405 (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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -584.074486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082792 (E_RNA) where: Base-Base interactions energy: -374.566 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.476 local terms energy: -211.040667 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 2.008 (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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -518.415440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.415440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.728612 (E_RNA) where: Base-Base interactions energy: -345.836 where: short stacking energy: -140.710 Base-Backbone interact. energy: -0.781 local terms energy: -175.111205 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -467.119440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.119440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.236054 (E_RNA) where: Base-Base interactions energy: -308.806 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.583 local terms energy: -158.847820 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 1.117 (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: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -328.517577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.517577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.819530 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -88.076 Base-Backbone interact. energy: -1.077 local terms energy: -122.152653 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -331.518147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.518147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.550805 (E_RNA) where: Base-Base interactions energy: -195.299 where: short stacking energy: -82.101 Base-Backbone interact. energy: -0.615 local terms energy: -135.635935 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -15.424 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: 174 Temperature: 1.350000 Total energy: -276.684274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.684274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.784603 (E_RNA) where: Base-Base interactions energy: -152.683 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.808 local terms energy: -126.293713 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 3.100 (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: 175 Temperature: 0.900000 Total energy: -649.948354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.948354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.001696 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -201.377 Base-Backbone interact. energy: -0.230 local terms energy: -225.148739 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -635.443483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.443483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.436316 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -192.270 Base-Backbone interact. energy: 1.137 local terms energy: -221.013406 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 1.993 (S_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: 175 Temperature: 1.000000 Total energy: -604.828403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.828403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.922990 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -182.383 Base-Backbone interact. energy: -0.223 local terms energy: -202.181802 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -596.795186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.795186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940337 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -180.621 Base-Backbone interact. energy: -0.105 local terms energy: -213.389125 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 3.145 (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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -584.599733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714543 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.072 local terms energy: -203.192862 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 2.115 (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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -491.521745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.521745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.460278 (E_RNA) where: Base-Base interactions energy: -319.401 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.009 local terms energy: -173.050366 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -484.891637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.891637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.137740 (E_RNA) where: Base-Base interactions energy: -308.239 where: short stacking energy: -137.673 Base-Backbone interact. energy: 0.709 local terms energy: -179.607400 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -326.041963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.041963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.318545 (E_RNA) where: Base-Base interactions energy: -179.866 where: short stacking energy: -86.948 Base-Backbone interact. energy: -0.329 local terms energy: -146.123507 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -293.062319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.062319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.497988 (E_RNA) where: Base-Base interactions energy: -171.930 where: short stacking energy: -83.926 Base-Backbone interact. energy: -1.224 local terms energy: -120.343860 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -282.328191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.328191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.733587 (E_RNA) where: Base-Base interactions energy: -172.839 where: short stacking energy: -78.190 Base-Backbone interact. energy: -1.035 local terms energy: -108.858914 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -648.265912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.265912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.546720 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -195.724 Base-Backbone interact. energy: 2.140 local terms energy: -235.571326 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: 2.281 (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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -646.073481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.073481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.814998 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -193.954 Base-Backbone interact. energy: -0.518 local terms energy: -227.079460 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: 2.742 (S_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: 176 Temperature: 1.000000 Total energy: -610.662849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.662849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216995 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -192.819 Base-Backbone interact. energy: -0.614 local terms energy: -195.660625 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -62.828 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -585.349454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.349454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250618 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -181.144 Base-Backbone interact. energy: 2.026 local terms energy: -204.328833 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -62.215 Dist. restrs. and SS energy: 4.901 (S_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: 176 Temperature: 1.100000 Total energy: -592.079183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750402 (E_RNA) where: Base-Base interactions energy: -380.960 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.496 local terms energy: -212.294383 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 1.671 (S_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: 176 Temperature: 1.150000 Total energy: -535.778596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.778596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.689896 (E_RNA) where: Base-Base interactions energy: -359.726 where: short stacking energy: -165.882 Base-Backbone interact. energy: 2.092 local terms energy: -179.056002 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -478.133018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.133018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.866278 (E_RNA) where: Base-Base interactions energy: -302.469 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.587 local terms energy: -176.810023 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -309.051749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.051749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.710147 (E_RNA) where: Base-Base interactions energy: -193.492 where: short stacking energy: -88.756 Base-Backbone interact. energy: 1.058 local terms energy: -117.276767 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -302.349043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.349043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.465743 (E_RNA) where: Base-Base interactions energy: -168.890 where: short stacking energy: -81.563 Base-Backbone interact. energy: -1.387 local terms energy: -132.188477 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -285.853596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.853596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.128857 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.707 local terms energy: -125.801955 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -642.883885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.883885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.567805 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -179.950 Base-Backbone interact. energy: -0.401 local terms energy: -224.057956 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -652.940550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.940550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.510087 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -192.848 Base-Backbone interact. energy: 0.265 local terms energy: -218.553818 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 2.570 (S_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: 177 Temperature: 1.000000 Total energy: -622.649872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.649872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.610216 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -184.885 Base-Backbone interact. energy: -0.426 local terms energy: -213.361982 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -57.522 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -620.286205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.286205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.776220 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -201.064 Base-Backbone interact. energy: -0.192 local terms energy: -205.578036 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -591.703301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161716 (E_RNA) where: Base-Base interactions energy: -384.902 where: short stacking energy: -182.371 Base-Backbone interact. energy: -1.587 local terms energy: -207.672889 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -564.929480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562718 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -169.251 Base-Backbone interact. energy: 2.379 local terms energy: -183.128934 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -59.405 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -469.763206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.763206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707165 (E_RNA) where: Base-Base interactions energy: -316.656 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.658 local terms energy: -155.393723 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 2.944 (S_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: 177 Temperature: 1.250000 Total energy: -310.336898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.336898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.408155 (E_RNA) where: Base-Base interactions energy: -180.153 where: short stacking energy: -83.207 Base-Backbone interact. energy: 0.052 local terms energy: -130.307205 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -14.723 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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -292.445566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.445566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.676180 (E_RNA) where: Base-Base interactions energy: -164.960 where: short stacking energy: -80.477 Base-Backbone interact. energy: -1.145 local terms energy: -127.571437 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -259.137812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.137812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.203306 (E_RNA) where: Base-Base interactions energy: -135.531 where: short stacking energy: -76.057 Base-Backbone interact. energy: 0.541 local terms energy: -125.213809 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -658.003546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.003546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.847039 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -204.790 Base-Backbone interact. energy: -0.408 local terms energy: -218.055443 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -637.995135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.995135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.817866 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -184.934 Base-Backbone interact. energy: -0.281 local terms energy: -226.186368 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 1.823 (S_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: 178 Temperature: 1.000000 Total energy: -621.752638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.752638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.062464 (E_RNA) where: Base-Base interactions energy: -413.101 where: short stacking energy: -182.680 Base-Backbone interact. energy: -1.542 local terms energy: -212.419329 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -606.198492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.645524 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -183.747 Base-Backbone interact. energy: -0.038 local terms energy: -207.623380 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -582.220671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.318277 (E_RNA) where: Base-Base interactions energy: -383.182 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.452 local terms energy: -200.684345 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 2.098 (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: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -578.938629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311985 (E_RNA) where: Base-Base interactions energy: -392.345 where: short stacking energy: -179.873 Base-Backbone interact. energy: -0.055 local terms energy: -188.911491 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -485.722204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.722204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.369867 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -142.240 Base-Backbone interact. energy: -0.529 local terms energy: -168.825084 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -44.959 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -301.409271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.409271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.740074 (E_RNA) where: Base-Base interactions energy: -152.239 where: short stacking energy: -73.032 Base-Backbone interact. energy: -0.382 local terms energy: -149.118858 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -285.110851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.110851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.707001 (E_RNA) where: Base-Base interactions energy: -147.755 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.761 local terms energy: -137.190594 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -268.346996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.346996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.297568 (E_RNA) where: Base-Base interactions energy: -136.531 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.602 local terms energy: -132.165296 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -668.654893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.654893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.004063 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -195.520 Base-Backbone interact. energy: -0.247 local terms energy: -232.638215 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: 2.349 (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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -631.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.757304 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -196.872 Base-Backbone interact. energy: -0.332 local terms energy: -221.123117 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -68.916 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -615.122822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.122822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.190434 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -190.934 Base-Backbone interact. energy: -0.160 local terms energy: -223.980834 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -608.020129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.020129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.174525 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -170.886 Base-Backbone interact. energy: -1.060 local terms energy: -204.441284 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -587.047100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699532 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -175.888 Base-Backbone interact. energy: -0.522 local terms energy: -212.373595 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -474.203014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.203014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.985889 (E_RNA) where: Base-Base interactions energy: -305.741 where: short stacking energy: -133.217 Base-Backbone interact. energy: 2.230 local terms energy: -172.474790 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -516.083080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.166861 (E_RNA) where: Base-Base interactions energy: -331.281 where: short stacking energy: -158.140 Base-Backbone interact. energy: 1.405 local terms energy: -189.290950 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 3.084 (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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -324.781512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.781512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.947570 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.695 local terms energy: -149.841643 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -324.501511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.501511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.700627 (E_RNA) where: Base-Base interactions energy: -182.309 where: short stacking energy: -91.574 Base-Backbone interact. energy: 0.526 local terms energy: -142.917490 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -18.163 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -290.970209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.970209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.702148 (E_RNA) where: Base-Base interactions energy: -147.667 where: short stacking energy: -79.457 Base-Backbone interact. energy: -0.153 local terms energy: -143.882499 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -666.087316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.087316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.427274 (E_RNA) where: Base-Base interactions energy: -442.865 where: short stacking energy: -205.715 Base-Backbone interact. energy: -0.301 local terms energy: -225.261311 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -65.937 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -614.864342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.864342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.684643 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -197.812 Base-Backbone interact. energy: -0.469 local terms energy: -205.254217 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 4.820 (S_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: 180 Temperature: 1.000000 Total energy: -623.420733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.420733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.999694 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -186.572 Base-Backbone interact. energy: -0.120 local terms energy: -219.257698 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. 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: -604.498048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.498048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.610011 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -171.713 Base-Backbone interact. energy: 2.700 local terms energy: -208.807098 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: 2.112 (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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -578.907483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.191206 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -177.632 Base-Backbone interact. energy: 1.276 local terms energy: -194.808776 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -58.118 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -513.074867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.074867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.365077 (E_RNA) where: Base-Base interactions energy: -346.244 where: short stacking energy: -166.123 Base-Backbone interact. energy: -1.013 local terms energy: -169.108081 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 3.290 (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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -531.543912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.543912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.576257 (E_RNA) where: Base-Base interactions energy: -356.051 where: short stacking energy: -132.658 Base-Backbone interact. energy: 1.188 local terms energy: -177.713591 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -322.192627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.192627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.834775 (E_RNA) where: Base-Base interactions energy: -188.715 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.845 local terms energy: -133.274778 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -6.359 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: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -341.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.602316 (E_RNA) where: Base-Base interactions energy: -218.654 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.631 local terms energy: -122.317115 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -16.696 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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -266.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.310532 (E_RNA) where: Base-Base interactions energy: -130.163 where: short stacking energy: -79.297 Base-Backbone interact. energy: -1.293 local terms energy: -135.854677 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -9.428 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -659.089066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.089066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.094293 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -205.676 Base-Backbone interact. energy: -0.160 local terms energy: -216.877571 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 2.005 (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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -630.378949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.378949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.120035 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -187.208 Base-Backbone interact. energy: -0.002 local terms energy: -212.541138 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 2.741 (S_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: 181 Temperature: 1.000000 Total energy: -590.111053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.111053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.526916 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -189.483 Base-Backbone interact. energy: -0.315 local terms energy: -187.467572 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -597.724225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202922 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -182.664 Base-Backbone interact. energy: -0.547 local terms energy: -202.269706 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -590.967097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.967097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102839 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -177.447 Base-Backbone interact. energy: -0.148 local terms energy: -203.476658 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -57.654 Dist. restrs. and SS energy: 3.136 (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: 181 Temperature: 1.150000 Total energy: -532.242590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.898045 (E_RNA) where: Base-Base interactions energy: -361.882 where: short stacking energy: -157.349 Base-Backbone interact. energy: 2.572 local terms energy: -174.588776 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -543.681422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.681422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304531 (E_RNA) where: Base-Base interactions energy: -361.399 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.401 local terms energy: -184.504306 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 2.623 (S_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: 181 Temperature: 1.250000 Total energy: -294.224580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.224580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.361716 (E_RNA) where: Base-Base interactions energy: -157.868 where: short stacking energy: -77.172 Base-Backbone interact. energy: -1.079 local terms energy: -135.415544 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -6.693 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -299.765484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.765484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.008975 (E_RNA) where: Base-Base interactions energy: -180.438 where: short stacking energy: -76.321 Base-Backbone interact. energy: -1.767 local terms energy: -117.803862 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -0.516 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: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -286.274505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.274505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.117485 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.370 local terms energy: -119.975661 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -641.338412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.338412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.097733 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -204.590 Base-Backbone interact. energy: -0.563 local terms energy: -220.951623 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -68.169 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -630.666899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.666899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.186501 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -196.734 Base-Backbone interact. energy: -0.170 local terms energy: -216.970052 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -618.551618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.551618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.892330 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -181.065 Base-Backbone interact. energy: 2.177 local terms energy: -216.792451 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -605.894265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.894265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.475113 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -187.354 Base-Backbone interact. energy: 0.699 local terms energy: -206.280172 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -58.132 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -589.666319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185613 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -181.549 Base-Backbone interact. energy: -0.345 local terms energy: -195.322652 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -556.263186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.263186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.654244 (E_RNA) where: Base-Base interactions energy: -364.103 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.444 local terms energy: -193.106387 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -508.815896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.815896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.167166 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.463 local terms energy: -173.254010 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 2.351 (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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -332.511268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.511268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.567284 (E_RNA) where: Base-Base interactions energy: -174.258 where: short stacking energy: -67.686 Base-Backbone interact. energy: -0.406 local terms energy: -157.903089 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -334.605331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.605331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.392271 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -90.426 Base-Backbone interact. energy: -0.983 local terms energy: -136.136339 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -262.397615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.397615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.564427 (E_RNA) where: Base-Base interactions energy: -146.488 where: short stacking energy: -58.109 Base-Backbone interact. energy: -1.026 local terms energy: -115.049899 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: 7.081 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -647.848479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.848479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.872996 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -193.582 Base-Backbone interact. energy: -0.529 local terms energy: -214.368355 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 3.025 (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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -630.494694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.494694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.188431 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -194.144 Base-Backbone interact. energy: -0.391 local terms energy: -211.262114 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -622.890764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.890764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.236225 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -178.135 Base-Backbone interact. energy: 1.291 local terms energy: -211.010432 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -609.135434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.878582 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -182.345 Base-Backbone interact. energy: -0.024 local terms energy: -211.185568 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -593.616295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.051769 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -176.635 Base-Backbone interact. energy: -0.690 local terms energy: -202.167185 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -536.394350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.984432 (E_RNA) where: Base-Base interactions energy: -348.867 where: short stacking energy: -164.497 Base-Backbone interact. energy: 3.391 local terms energy: -193.508847 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -55.987 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -517.433646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.433646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641840 (E_RNA) where: Base-Base interactions energy: -327.776 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.136 local terms energy: -191.729723 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -359.655090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.305224 (E_RNA) where: Base-Base interactions energy: -203.379 where: short stacking energy: -89.807 Base-Backbone interact. energy: 0.231 local terms energy: -158.157198 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -300.210071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.210071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.214206 (E_RNA) where: Base-Base interactions energy: -184.039 where: short stacking energy: -82.010 Base-Backbone interact. energy: 0.524 local terms energy: -116.699174 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -269.751732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.751732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.873505 (E_RNA) where: Base-Base interactions energy: -142.098 where: short stacking energy: -63.872 Base-Backbone interact. energy: -0.200 local terms energy: -127.576306 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -651.265646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.265646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.109425 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.370 local terms energy: -218.455368 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -629.749834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.749834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.918250 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -198.797 Base-Backbone interact. energy: -0.941 local terms energy: -209.031089 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -611.636702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.636702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.402944 (E_RNA) where: Base-Base interactions energy: -412.376 where: short stacking energy: -189.059 Base-Backbone interact. energy: -0.115 local terms energy: -201.912088 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -587.557179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069452 (E_RNA) where: Base-Base interactions energy: -389.015 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.554 local terms energy: -199.500714 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 1.512 (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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -585.040810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204624 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -172.415 Base-Backbone interact. energy: 1.266 local terms energy: -193.285243 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 2.164 (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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -529.379271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.379271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498597 (E_RNA) where: Base-Base interactions energy: -341.353 where: short stacking energy: -168.432 Base-Backbone interact. energy: 0.017 local terms energy: -190.163081 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -504.216967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.216967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.558675 (E_RNA) where: Base-Base interactions energy: -334.024 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.403 local terms energy: -173.131293 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -352.031689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.031689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.758105 (E_RNA) where: Base-Base interactions energy: -199.284 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.256 local terms energy: -154.218725 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -302.187169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.187169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.653832 (E_RNA) where: Base-Base interactions energy: -180.274 where: short stacking energy: -98.258 Base-Backbone interact. energy: -1.315 local terms energy: -122.065157 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -301.226013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.226013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.806549 (E_RNA) where: Base-Base interactions energy: -176.349 where: short stacking energy: -69.300 Base-Backbone interact. energy: -1.301 local terms energy: -129.156564 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -658.099760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.099760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.048364 (E_RNA) where: Base-Base interactions energy: -440.428 where: short stacking energy: -204.408 Base-Backbone interact. energy: -0.236 local terms energy: -219.384586 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -623.871692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.871692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.644764 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -196.363 Base-Backbone interact. energy: 1.507 local terms energy: -212.252363 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. 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: -614.590946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.590946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.398523 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.046 local terms energy: -214.668790 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -600.902708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611903 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.926 local terms energy: -216.006109 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -57.868 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -591.928007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330674 (E_RNA) where: Base-Base interactions energy: -399.430 where: short stacking energy: -178.502 Base-Backbone interact. energy: -0.296 local terms energy: -194.604622 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -528.822234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.822234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.972834 (E_RNA) where: Base-Base interactions energy: -353.886 where: short stacking energy: -172.634 Base-Backbone interact. energy: -1.048 local terms energy: -176.038459 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 2.151 (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: 185 Temperature: 1.200000 Total energy: -512.595442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.595442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.872833 (E_RNA) where: Base-Base interactions energy: -336.677 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.180 local terms energy: -178.015427 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -350.039421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.039421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.448515 (E_RNA) where: Base-Base interactions energy: -199.097 where: short stacking energy: -82.810 Base-Backbone interact. energy: -1.414 local terms energy: -151.937418 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -288.473788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.473788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.519115 (E_RNA) where: Base-Base interactions energy: -168.047 where: short stacking energy: -92.056 Base-Backbone interact. energy: 1.938 local terms energy: -122.409727 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -296.884210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.884210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.731170 (E_RNA) where: Base-Base interactions energy: -170.458 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.647 local terms energy: -127.626323 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 1.847 (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: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -644.579566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.579566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.406703 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -186.595 Base-Backbone interact. energy: -0.604 local terms energy: -234.303203 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -617.498125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.498125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.673837 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.209 local terms energy: -217.919651 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -55.052 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -625.404428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.404428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.644185 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -187.493 Base-Backbone interact. energy: -0.091 local terms energy: -206.644182 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -597.920696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.920696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.368318 (E_RNA) where: Base-Base interactions energy: -392.398 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.353 local terms energy: -208.617656 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -558.057105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.057105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475137 (E_RNA) where: Base-Base interactions energy: -371.237 where: short stacking energy: -157.866 Base-Backbone interact. energy: 0.109 local terms energy: -189.346671 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -567.354898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827537 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -173.115 Base-Backbone interact. energy: 0.121 local terms energy: -195.960103 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -517.973451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.973451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.155993 (E_RNA) where: Base-Base interactions energy: -323.502 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.754 local terms energy: -196.900394 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 3.183 (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: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -375.105956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.105956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.881872 (E_RNA) where: Base-Base interactions energy: -222.481 where: short stacking energy: -79.949 Base-Backbone interact. energy: 0.040 local terms energy: -156.440570 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -330.019444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.019444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.880576 (E_RNA) where: Base-Base interactions energy: -182.492 where: short stacking energy: -82.290 Base-Backbone interact. energy: -0.319 local terms energy: -149.069456 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -289.300601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.300601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.945026 (E_RNA) where: Base-Base interactions energy: -178.462 where: short stacking energy: -84.826 Base-Backbone interact. energy: -0.173 local terms energy: -111.309281 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -655.047619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.047619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.147514 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -196.920 Base-Backbone interact. energy: -0.313 local terms energy: -232.825834 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -65.288 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -626.148148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.148148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.995934 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -180.092 Base-Backbone interact. energy: -0.623 local terms energy: -214.599101 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. 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: -627.958184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.958184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.226654 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -183.841 Base-Backbone interact. energy: -0.397 local terms energy: -211.108113 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -601.373041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168615 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.784 local terms energy: -197.354202 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.015114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.015114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188070 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -173.837 Base-Backbone interact. energy: 1.548 local terms energy: -204.810548 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 2.173 (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: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -560.422992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.677108 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.871 local terms energy: -186.500843 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 2.254 (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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -517.423876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.423876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757589 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.502 local terms energy: -174.859560 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -395.459912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.459912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.165163 (E_RNA) where: Base-Base interactions energy: -262.510 where: short stacking energy: -109.177 Base-Backbone interact. energy: -0.695 local terms energy: -135.959847 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -329.722495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.722495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.693507 (E_RNA) where: Base-Base interactions energy: -182.937 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.317 local terms energy: -148.439779 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -297.906347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.906347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.997019 (E_RNA) where: Base-Base interactions energy: -165.269 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.337 local terms energy: -132.391210 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -658.571002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.571002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.482522 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -199.657 Base-Backbone interact. energy: -0.287 local terms energy: -231.335090 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 2.912 (S_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: 188 Temperature: 0.950000 Total energy: -626.229763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.229763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.573677 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -205.238 Base-Backbone interact. energy: 0.140 local terms energy: -218.436376 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: 5.344 (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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -615.111679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.111679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.266910 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -178.479 Base-Backbone interact. energy: -1.643 local terms energy: -207.298271 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -62.101 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -600.641432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.827170 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -173.792 Base-Backbone interact. energy: -1.127 local terms energy: -202.446852 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -54.591 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -586.683308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823982 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -189.261 Base-Backbone interact. energy: -0.126 local terms energy: -216.355125 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -539.198512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735212 (E_RNA) where: Base-Base interactions energy: -352.992 where: short stacking energy: -179.330 Base-Backbone interact. energy: 0.589 local terms energy: -189.332903 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. 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: -516.889039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.889039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187034 (E_RNA) where: Base-Base interactions energy: -336.659 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.563 local terms energy: -181.965088 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -353.085322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.085322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.301806 (E_RNA) where: Base-Base interactions energy: -226.217 where: short stacking energy: -102.172 Base-Backbone interact. energy: -2.200 local terms energy: -124.884887 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -333.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.174356 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -93.549 Base-Backbone interact. energy: -0.948 local terms energy: -139.391690 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -276.915687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.915687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.037171 (E_RNA) where: Base-Base interactions energy: -145.953 where: short stacking energy: -63.541 Base-Backbone interact. energy: 0.351 local terms energy: -131.435782 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -649.398065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.398065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.298615 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -183.552 Base-Backbone interact. energy: -0.337 local terms energy: -213.857905 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. 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: -636.049703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.049703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.955173 (E_RNA) where: Base-Base interactions energy: -420.797 where: short stacking energy: -195.840 Base-Backbone interact. energy: -1.377 local terms energy: -215.780696 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 1.905 (S_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: 189 Temperature: 1.000000 Total energy: -623.840124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.840124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.182818 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -194.555 Base-Backbone interact. energy: -0.245 local terms energy: -226.383148 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -583.029471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109522 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.353 local terms energy: -185.133417 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -587.340939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224754 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.341 local terms energy: -201.730359 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -533.821278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491333 (E_RNA) where: Base-Base interactions energy: -351.080 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.772 local terms energy: -184.639907 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -531.162005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.162005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142231 (E_RNA) where: Base-Base interactions energy: -354.211 where: short stacking energy: -160.148 Base-Backbone interact. energy: 3.338 local terms energy: -185.268424 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 4.980 (S_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: 189 Temperature: 1.250000 Total energy: -361.949355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.949355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.895392 (E_RNA) where: Base-Base interactions energy: -227.376 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.620 local terms energy: -135.899983 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -345.940102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.995422 (E_RNA) where: Base-Base interactions energy: -202.169 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.269 local terms energy: -143.557757 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -309.264941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.264941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.901994 (E_RNA) where: Base-Base interactions energy: -168.034 where: short stacking energy: -81.146 Base-Backbone interact. energy: 0.639 local terms energy: -142.506645 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -662.975502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.975502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.961629 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -193.590 Base-Backbone interact. energy: -0.172 local terms energy: -227.771077 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -653.470553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.470553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.786599 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -200.686 Base-Backbone interact. energy: -2.631 local terms energy: -208.932815 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -604.600556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.600556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302192 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -193.404 Base-Backbone interact. energy: 0.929 local terms energy: -198.156834 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -53.385 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. 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: -605.463081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609047 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -178.611 Base-Backbone interact. energy: -0.695 local terms energy: -201.823911 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -592.312798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.312798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106325 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.361 local terms energy: -196.965276 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -548.454714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309187 (E_RNA) where: Base-Base interactions energy: -356.200 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.295 local terms energy: -194.814416 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -514.801044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.801044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.264804 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.180 local terms energy: -163.060393 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -384.074094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.074094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.049376 (E_RNA) where: Base-Base interactions energy: -242.850 where: short stacking energy: -107.983 Base-Backbone interact. energy: -0.123 local terms energy: -143.076430 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -347.549917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.549917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.818673 (E_RNA) where: Base-Base interactions energy: -210.858 where: short stacking energy: -107.665 Base-Backbone interact. energy: -0.398 local terms energy: -136.563521 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -23.204 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -281.245083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.245083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038491 (E_RNA) where: Base-Base interactions energy: -151.910 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.260 local terms energy: -131.868216 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -648.898540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.898540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.459859 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -189.048 Base-Backbone interact. energy: -0.297 local terms energy: -230.949417 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -69.202 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -615.021778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.021778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.411518 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -186.559 Base-Backbone interact. energy: -0.672 local terms energy: -215.270414 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -622.595803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.595803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.771918 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -193.568 Base-Backbone interact. energy: 1.667 local terms energy: -208.918867 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -599.147957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455063 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -183.061 Base-Backbone interact. energy: -0.914 local terms energy: -201.892088 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: 2.307 (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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -590.393328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.393328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491344 (E_RNA) where: Base-Base interactions energy: -388.023 where: short stacking energy: -174.160 Base-Backbone interact. energy: -0.396 local terms energy: -207.072338 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 5.098 (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: 191 Temperature: 1.150000 Total energy: -524.249456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.770367 (E_RNA) where: Base-Base interactions energy: -334.596 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.123 local terms energy: -192.052009 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -509.336792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.336792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.903025 (E_RNA) where: Base-Base interactions energy: -344.851 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.052 local terms energy: -169.000427 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -381.424971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.424971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.115394 (E_RNA) where: Base-Base interactions energy: -228.164 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.562 local terms energy: -154.389354 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. 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: -336.399425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.399425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.684021 (E_RNA) where: Base-Base interactions energy: -212.177 where: short stacking energy: -97.706 Base-Backbone interact. energy: -1.748 local terms energy: -122.759075 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -366.648108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.648108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.823321 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -89.558 Base-Backbone interact. energy: -1.063 local terms energy: -134.642753 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -652.823815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.823815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.147992 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -199.585 Base-Backbone interact. energy: 0.390 local terms energy: -227.365008 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: 3.324 (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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -627.746160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.746160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728799 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -193.325 Base-Backbone interact. energy: -0.461 local terms energy: -212.079577 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -619.499592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.499592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.617374 (E_RNA) where: Base-Base interactions energy: -411.862 where: short stacking energy: -172.753 Base-Backbone interact. energy: 0.095 local terms energy: -208.850799 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 1.118 (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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -605.076836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.076836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.804079 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -182.934 Base-Backbone interact. energy: -0.177 local terms energy: -202.601950 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -570.595723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.744246 (E_RNA) where: Base-Base interactions energy: -377.133 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.072 local terms energy: -195.539616 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -50.968 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -516.993112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.440684 (E_RNA) where: Base-Base interactions energy: -328.381 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.380 local terms energy: -190.679227 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -512.809971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.207467 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -150.312 Base-Backbone interact. energy: -1.288 local terms energy: -175.464956 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -365.094442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.094442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.232541 (E_RNA) where: Base-Base interactions energy: -227.534 where: short stacking energy: -95.971 Base-Backbone interact. energy: -0.376 local terms energy: -138.322336 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -339.473887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.473887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.809923 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -74.889 Base-Backbone interact. energy: 1.167 local terms energy: -140.734307 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 1.336 (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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -295.119187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.119187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.701251 (E_RNA) where: Base-Base interactions energy: -181.212 where: short stacking energy: -93.051 Base-Backbone interact. energy: -1.913 local terms energy: -117.576802 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -655.882862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.882862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.577492 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -209.257 Base-Backbone interact. energy: -0.358 local terms energy: -226.852716 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -637.611397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.611397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.113705 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -200.047 Base-Backbone interact. energy: -0.128 local terms energy: -226.134942 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -610.218280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.218280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.812435 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -174.686 Base-Backbone interact. energy: -0.371 local terms energy: -203.882275 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 1.594 (S_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: 193 Temperature: 1.050000 Total energy: -606.733815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391973 (E_RNA) where: Base-Base interactions energy: -397.793 where: short stacking energy: -194.678 Base-Backbone interact. energy: -1.049 local terms energy: -210.550035 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -580.199914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.519238 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.141 local terms energy: -197.331999 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -57.202 Dist. restrs. and SS energy: 2.319 (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: 193 Temperature: 1.150000 Total energy: -528.820577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.820577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.569066 (E_RNA) where: Base-Base interactions energy: -346.909 where: short stacking energy: -149.230 Base-Backbone interact. energy: 0.207 local terms energy: -184.868038 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -514.064685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.064685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.633316 (E_RNA) where: Base-Base interactions energy: -334.208 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.724 local terms energy: -181.701145 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -350.362816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.362816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.181170 (E_RNA) where: Base-Base interactions energy: -207.399 where: short stacking energy: -105.464 Base-Backbone interact. energy: 0.673 local terms energy: -146.455102 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -337.194902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.194902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.733282 (E_RNA) where: Base-Base interactions energy: -209.204 where: short stacking energy: -72.855 Base-Backbone interact. energy: 1.163 local terms energy: -129.693124 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -287.531398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.531398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.548069 (E_RNA) where: Base-Base interactions energy: -159.431 where: short stacking energy: -72.586 Base-Backbone interact. energy: -1.156 local terms energy: -126.961473 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -1.245 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -652.440639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.440639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.010737 (E_RNA) where: Base-Base interactions energy: -432.753 where: short stacking energy: -192.295 Base-Backbone interact. energy: -1.195 local terms energy: -221.063111 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -645.826680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.826680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.193637 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -204.171 Base-Backbone interact. energy: -0.104 local terms energy: -227.958670 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -65.620 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -614.434982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.434982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.749414 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -179.252 Base-Backbone interact. energy: -1.095 local terms energy: -218.597331 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -61.070 Dist. restrs. and SS energy: 2.314 (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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -591.277720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.282630 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.210 local terms energy: -207.185297 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 2.005 (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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -594.315323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389063 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -175.821 Base-Backbone interact. energy: 1.369 local terms energy: -197.324245 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -527.562424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.562424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259171 (E_RNA) where: Base-Base interactions energy: -335.727 where: short stacking energy: -156.071 Base-Backbone interact. energy: 1.031 local terms energy: -195.563017 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -495.801396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.801396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.757801 (E_RNA) where: Base-Base interactions energy: -336.445 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.922 local terms energy: -161.391102 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -461.923881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.923881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.529848 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.653 local terms energy: -177.796486 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. 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: -300.505739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.505739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.858617 (E_RNA) where: Base-Base interactions energy: -171.960 where: short stacking energy: -89.460 Base-Backbone interact. energy: -0.464 local terms energy: -128.434042 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -13.097 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -276.938680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.163282 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -61.959 Base-Backbone interact. energy: 0.191 local terms energy: -134.410089 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -0.425 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: 195 Temperature: 0.900000 Total energy: -644.604618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.604618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.720333 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -204.933 Base-Backbone interact. energy: -1.060 local terms energy: -215.920147 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -638.867880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.652683 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -194.756 Base-Backbone interact. energy: -0.279 local terms energy: -221.267478 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -612.574135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.574135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.626534 (E_RNA) where: Base-Base interactions energy: -402.831 where: short stacking energy: -186.948 Base-Backbone interact. energy: -0.062 local terms energy: -211.733982 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 2.052 (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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -596.676353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.676353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163449 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.113 local terms energy: -207.339515 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -583.358803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358814 (E_RNA) where: Base-Base interactions energy: -388.439 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.137 local terms energy: -196.782919 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 2.000 (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: 195 Temperature: 1.150000 Total energy: -505.846044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.846044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.703620 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.704 local terms energy: -179.406582 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -515.522353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.522353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.628230 (E_RNA) where: Base-Base interactions energy: -324.851 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.474 local terms energy: -195.302610 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -458.775236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.775236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.373446 (E_RNA) where: Base-Base interactions energy: -293.449 where: short stacking energy: -141.601 Base-Backbone interact. energy: -1.025 local terms energy: -165.899233 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -295.640107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.640107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.970683 (E_RNA) where: Base-Base interactions energy: -161.109 where: short stacking energy: -73.393 Base-Backbone interact. energy: -0.496 local terms energy: -134.366480 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -270.965413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.965413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346220 (E_RNA) where: Base-Base interactions energy: -162.976 where: short stacking energy: -86.842 Base-Backbone interact. energy: -1.335 local terms energy: -107.035265 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -653.542442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.542442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.602580 (E_RNA) where: Base-Base interactions energy: -451.495 where: short stacking energy: -202.262 Base-Backbone interact. energy: -1.574 local terms energy: -203.533912 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -58.451 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -637.782125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.782125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.218781 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -193.781 Base-Backbone interact. energy: -1.296 local terms energy: -217.178336 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -69.737 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -617.950685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.950685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.212036 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -193.576 Base-Backbone interact. energy: -0.533 local terms energy: -203.408033 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 2.261 (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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -616.474077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.474077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.443305 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -179.047 Base-Backbone interact. energy: -0.193 local terms energy: -210.396879 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -596.402810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715585 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -172.694 Base-Backbone interact. energy: -1.120 local terms energy: -198.750322 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 2.313 (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: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -526.544666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.544666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358607 (E_RNA) where: Base-Base interactions energy: -352.226 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.231 local terms energy: -176.901115 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -494.879708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.879708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.750844 (E_RNA) where: Base-Base interactions energy: -329.069 where: short stacking energy: -169.392 Base-Backbone interact. energy: 0.086 local terms energy: -170.768083 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -452.472579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.472579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.744594 (E_RNA) where: Base-Base interactions energy: -282.269 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.528 local terms energy: -172.947835 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -296.941277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.941277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.150748 (E_RNA) where: Base-Base interactions energy: -175.352 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.421 local terms energy: -121.377369 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -242.119442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.119442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.606411 (E_RNA) where: Base-Base interactions energy: -133.909 where: short stacking energy: -45.330 Base-Backbone interact. energy: -0.832 local terms energy: -110.864890 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -656.478143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.478143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.326774 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -190.404 Base-Backbone interact. energy: -1.113 local terms energy: -225.030726 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -644.748423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.748423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.959196 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -190.608 Base-Backbone interact. energy: -0.137 local terms energy: -223.784053 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: 2.211 (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: 197 Temperature: 1.000000 Total energy: -614.091498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.422723 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -183.935 Base-Backbone interact. energy: 2.433 local terms energy: -209.810687 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -600.807741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725350 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -185.158 Base-Backbone interact. energy: 0.401 local terms energy: -187.169012 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: 1.918 (S_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: 197 Temperature: 1.100000 Total energy: -600.548332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742712 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.454 local terms energy: -205.288501 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -514.918450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.918450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.799766 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.367 local terms energy: -183.747248 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -503.731294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.731294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.121579 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.424 local terms energy: -173.011595 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -480.051606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518631 (E_RNA) where: Base-Base interactions energy: -324.349 where: short stacking energy: -150.006 Base-Backbone interact. energy: 2.385 local terms energy: -160.554549 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -302.983345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.983345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.334916 (E_RNA) where: Base-Base interactions energy: -183.386 where: short stacking energy: -84.812 Base-Backbone interact. energy: -0.723 local terms energy: -119.226742 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -13.042 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -237.740789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.740789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.932311 (E_RNA) where: Base-Base interactions energy: -139.760 where: short stacking energy: -69.328 Base-Backbone interact. energy: -1.027 local terms energy: -107.145637 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 10.192 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -661.240135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.240135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.303437 (E_RNA) where: Base-Base interactions energy: -453.226 where: short stacking energy: -210.266 Base-Backbone interact. energy: 0.329 local terms energy: -210.406740 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -641.489723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.489723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.535126 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -195.307 Base-Backbone interact. energy: -1.018 local terms energy: -214.477964 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 2.045 (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: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -610.071227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.071227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.780512 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -180.845 Base-Backbone interact. energy: -0.062 local terms energy: -206.548991 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -610.263999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704925 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -192.671 Base-Backbone interact. energy: -0.444 local terms energy: -195.342591 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -585.326688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.457309 (E_RNA) where: Base-Base interactions energy: -383.115 where: short stacking energy: -177.327 Base-Backbone interact. energy: -0.104 local terms energy: -204.237745 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -511.575766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402718 (E_RNA) where: Base-Base interactions energy: -337.200 where: short stacking energy: -154.447 Base-Backbone interact. energy: 1.153 local terms energy: -177.355347 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -521.808154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.808154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574474 (E_RNA) where: Base-Base interactions energy: -350.401 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.868 local terms energy: -173.304985 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. 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: -488.365174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.365174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.080877 (E_RNA) where: Base-Base interactions energy: -314.984 where: short stacking energy: -141.092 Base-Backbone interact. energy: 0.270 local terms energy: -175.366198 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -318.135217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.135217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.234219 (E_RNA) where: Base-Base interactions energy: -195.099 where: short stacking energy: -96.108 Base-Backbone interact. energy: 0.604 local terms energy: -123.739398 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -271.721251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.721251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.940492 (E_RNA) where: Base-Base interactions energy: -143.912 where: short stacking energy: -81.542 Base-Backbone interact. energy: -1.063 local terms energy: -131.965565 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -652.288508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.288508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.377828 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -203.096 Base-Backbone interact. energy: 1.387 local terms energy: -224.649922 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 2.089 (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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -629.795522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.795522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.458129 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -190.373 Base-Backbone interact. energy: -0.340 local terms energy: -220.825637 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -63.672 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. 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: -614.980697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.980697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.116732 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -185.745 Base-Backbone interact. energy: 0.357 local terms energy: -212.749313 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -612.183928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.183928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.907944 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -184.722 Base-Backbone interact. energy: -0.047 local terms energy: -201.915106 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -596.609303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176792 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -185.399 Base-Backbone interact. energy: 0.378 local terms energy: -195.453399 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 2.567 (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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -523.778714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.778714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.292556 (E_RNA) where: Base-Base interactions energy: -337.278 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.192 local terms energy: -189.822711 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 3.514 (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: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -511.338000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.338000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448601 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.194 local terms energy: -175.910765 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -491.990096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.990096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.437328 (E_RNA) where: Base-Base interactions energy: -332.931 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.806 local terms energy: -160.700703 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -299.842083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.842083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.141711 (E_RNA) where: Base-Base interactions energy: -177.743 where: short stacking energy: -76.529 Base-Backbone interact. energy: 3.781 local terms energy: -126.178979 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -257.031510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.031510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.184456 (E_RNA) where: Base-Base interactions energy: -130.011 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.456 local terms energy: -131.717457 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -661.428311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.428311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.731392 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -189.347 Base-Backbone interact. energy: -0.434 local terms energy: -217.346675 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -70.040 Dist. restrs. and SS energy: 2.303 (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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -621.083836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.083836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.045697 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -192.471 Base-Backbone interact. energy: -0.210 local terms energy: -213.858901 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -623.546620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.546620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.494553 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -189.653 Base-Backbone interact. energy: -0.117 local terms energy: -226.114180 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -598.059551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.059551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683485 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -176.089 Base-Backbone interact. energy: 0.192 local terms energy: -215.419697 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -590.923515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687082 (E_RNA) where: Base-Base interactions energy: -377.255 where: short stacking energy: -180.300 Base-Backbone interact. energy: -0.589 local terms energy: -215.842856 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -497.266951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.266951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.104785 (E_RNA) where: Base-Base interactions energy: -320.354 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.440 local terms energy: -179.311101 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. 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: -490.263990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.214615 (E_RNA) where: Base-Base interactions energy: -319.257 where: short stacking energy: -145.360 Base-Backbone interact. energy: -1.139 local terms energy: -171.817927 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 1.951 (S_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: 200 Temperature: 1.250000 Total energy: -485.611202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.611202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.424660 (E_RNA) where: Base-Base interactions energy: -319.465 where: short stacking energy: -152.073 Base-Backbone interact. energy: -1.917 local terms energy: -165.042441 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -283.056759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.056759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.551197 (E_RNA) where: Base-Base interactions energy: -152.349 where: short stacking energy: -68.564 Base-Backbone interact. energy: -0.688 local terms energy: -132.514289 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -283.365126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.365126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.346433 (E_RNA) where: Base-Base interactions energy: -170.780 where: short stacking energy: -70.707 Base-Backbone interact. energy: -1.217 local terms energy: -112.349991 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: 0.515 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -653.773110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.773110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.039626 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -194.632 Base-Backbone interact. energy: -0.340 local terms energy: -223.108442 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -68.180 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -640.417957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.417957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.490814 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -187.242 Base-Backbone interact. energy: -0.610 local terms energy: -223.631279 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: 2.073 (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: 201 Temperature: 1.000000 Total energy: -622.366079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.366079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.003498 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.306 local terms energy: -220.507582 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.356934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.066563 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.494 local terms energy: -202.744161 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 3.710 (S_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: 201 Temperature: 1.100000 Total energy: -589.736876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005095 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -197.491 Base-Backbone interact. energy: -0.033 local terms energy: -213.359499 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 2.268 (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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -534.424569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.011015 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.280 local terms energy: -185.097680 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -515.173567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.173567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.577646 (E_RNA) where: Base-Base interactions energy: -331.288 where: short stacking energy: -140.115 Base-Backbone interact. energy: -0.511 local terms energy: -185.778875 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -457.355210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.355210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.313021 (E_RNA) where: Base-Base interactions energy: -289.908 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.568 local terms energy: -168.837123 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -307.151717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.151717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.156670 (E_RNA) where: Base-Base interactions energy: -171.385 where: short stacking energy: -76.862 Base-Backbone interact. energy: -0.468 local terms energy: -137.303205 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 2.005 (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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -264.765126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.765126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.098054 (E_RNA) where: Base-Base interactions energy: -149.675 where: short stacking energy: -69.055 Base-Backbone interact. energy: 0.062 local terms energy: -119.485191 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -651.195780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.195780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.521595 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -207.176 Base-Backbone interact. energy: -0.115 local terms energy: -222.905716 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -624.015949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.015949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.265473 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -182.513 Base-Backbone interact. energy: -0.334 local terms energy: -219.080013 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 2.250 (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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -633.759478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.759478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.808478 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -201.785 Base-Backbone interact. energy: -1.137 local terms energy: -213.729742 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: 2.049 (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: 202 Temperature: 1.050000 Total energy: -601.625364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.182190 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -182.925 Base-Backbone interact. energy: -0.482 local terms energy: -200.349076 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 2.557 (S_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: 202 Temperature: 1.100000 Total energy: -589.899148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229101 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -175.896 Base-Backbone interact. energy: 0.919 local terms energy: -199.136768 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 2.330 (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: 202 Temperature: 1.150000 Total energy: -519.905994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.905994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.846572 (E_RNA) where: Base-Base interactions energy: -341.335 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.982 local terms energy: -182.529089 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -506.320731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.320731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.332810 (E_RNA) where: Base-Base interactions energy: -337.718 where: short stacking energy: -149.253 Base-Backbone interact. energy: 0.950 local terms energy: -172.564195 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 3.012 (S_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: 202 Temperature: 1.250000 Total energy: -418.575028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.575028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.786801 (E_RNA) where: Base-Base interactions energy: -265.552 where: short stacking energy: -119.240 Base-Backbone interact. energy: -0.689 local terms energy: -152.545734 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -27.881 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: 202 Temperature: 1.300000 Total energy: -312.312255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.312255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.346613 (E_RNA) where: Base-Base interactions energy: -181.007 where: short stacking energy: -75.546 Base-Backbone interact. energy: 0.776 local terms energy: -133.115377 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -277.375279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.375279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.420128 (E_RNA) where: Base-Base interactions energy: -149.556 where: short stacking energy: -67.749 Base-Backbone interact. energy: -2.071 local terms energy: -125.792571 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -650.378016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.378016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.021067 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.339 local terms energy: -226.638003 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -625.143374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.143374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.229124 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -200.098 Base-Backbone interact. energy: 0.087 local terms energy: -219.610862 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -619.427029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.427029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.863248 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -188.769 Base-Backbone interact. energy: -0.753 local terms energy: -210.587939 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -591.149480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270132 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.695 local terms energy: -198.682078 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -589.615605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.067707 (E_RNA) where: Base-Base interactions energy: -397.641 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.027 local terms energy: -194.399433 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -60.368 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -519.478542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.478542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.044697 (E_RNA) where: Base-Base interactions energy: -340.901 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.182 local terms energy: -182.962350 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -518.861212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.861212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.429990 (E_RNA) where: Base-Base interactions energy: -339.183 where: short stacking energy: -151.927 Base-Backbone interact. energy: 0.866 local terms energy: -183.112634 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -403.031218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.031218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.124214 (E_RNA) where: Base-Base interactions energy: -249.151 where: short stacking energy: -104.806 Base-Backbone interact. energy: 0.162 local terms energy: -154.135177 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -258.734291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.734291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.367038 (E_RNA) where: Base-Base interactions energy: -128.507 where: short stacking energy: -72.106 Base-Backbone interact. energy: -0.661 local terms energy: -139.198349 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -289.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.063345 (E_RNA) where: Base-Base interactions energy: -172.417 where: short stacking energy: -82.718 Base-Backbone interact. energy: 0.136 local terms energy: -117.783115 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -661.859852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.859852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.748736 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -201.145 Base-Backbone interact. energy: 0.100 local terms energy: -228.539097 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 1.889 (S_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: -624.027440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.027440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.192827 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -188.423 Base-Backbone interact. energy: -0.244 local terms energy: -219.185942 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -611.315136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.315136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.551930 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -185.189 Base-Backbone interact. energy: -0.958 local terms energy: -207.443213 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -613.496269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.640583 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -179.016 Base-Backbone interact. energy: -1.140 local terms energy: -207.809915 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -58.671 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -596.490101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.490101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366002 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.311 local terms energy: -202.240649 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 2.876 (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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -522.455233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.455233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.313837 (E_RNA) where: Base-Base interactions energy: -335.418 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.279 local terms energy: -191.616898 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -494.760152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.760152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.006841 (E_RNA) where: Base-Base interactions energy: -327.385 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.137 local terms energy: -169.484497 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -383.763850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.763850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834026 (E_RNA) where: Base-Base interactions energy: -231.992 where: short stacking energy: -109.377 Base-Backbone interact. energy: -1.454 local terms energy: -150.388330 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -263.302362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.302362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.262300 (E_RNA) where: Base-Base interactions energy: -135.644 where: short stacking energy: -66.991 Base-Backbone interact. energy: -0.455 local terms energy: -131.163852 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -310.902652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.902652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.118997 (E_RNA) where: Base-Base interactions energy: -184.820 where: short stacking energy: -76.107 Base-Backbone interact. energy: -0.308 local terms energy: -125.990938 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -652.827380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.827380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.544962 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -204.869 Base-Backbone interact. energy: 0.819 local terms energy: -225.042180 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 1.718 (S_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: 205 Temperature: 0.950000 Total energy: -636.977487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.977487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.457619 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -202.907 Base-Backbone interact. energy: 2.502 local terms energy: -219.775084 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -609.893853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162388 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -182.694 Base-Backbone interact. energy: -0.516 local terms energy: -205.990072 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -605.249845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.973608 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.089 local terms energy: -210.422274 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.814393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147444 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -185.796 Base-Backbone interact. energy: -0.241 local terms energy: -195.953373 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -508.351321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.351321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.160499 (E_RNA) where: Base-Base interactions energy: -325.571 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.571 local terms energy: -183.018475 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -495.263242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.263242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.908235 (E_RNA) where: Base-Base interactions energy: -323.771 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.165 local terms energy: -173.972472 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -368.565224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.565224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715103 (E_RNA) where: Base-Base interactions energy: -223.320 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.005 local terms energy: -145.390911 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -26.634 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -289.901983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.901983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.918371 (E_RNA) where: Base-Base interactions energy: -166.864 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.484 local terms energy: -127.571039 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -278.765285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.765285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.110673 (E_RNA) where: Base-Base interactions energy: -176.014 where: short stacking energy: -75.778 Base-Backbone interact. energy: -0.269 local terms energy: -102.827534 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -650.833033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.833033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.481115 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -200.916 Base-Backbone interact. energy: -0.083 local terms energy: -224.762743 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: 2.648 (S_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: 206 Temperature: 0.950000 Total energy: -619.133672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.133672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.487837 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -172.094 Base-Backbone interact. energy: 0.138 local terms energy: -213.934811 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -52.117 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -612.004956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.004956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637777 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -201.824 Base-Backbone interact. energy: -0.752 local terms energy: -202.937431 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -615.520488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.520488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.318026 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -188.138 Base-Backbone interact. energy: -0.253 local terms energy: -197.075913 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -588.282793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730707 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -176.267 Base-Backbone interact. energy: -0.679 local terms energy: -212.752078 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -552.715827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.715827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095872 (E_RNA) where: Base-Base interactions energy: -353.643 where: short stacking energy: -175.891 Base-Backbone interact. energy: -1.181 local terms energy: -199.271336 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -479.161160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.161160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.721576 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.185 local terms energy: -174.081623 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 2.560 (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: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -356.981144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.981144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.354795 (E_RNA) where: Base-Base interactions energy: -218.467 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.688 local terms energy: -139.200256 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -360.215126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.215126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.339681 (E_RNA) where: Base-Base interactions energy: -227.418 where: short stacking energy: -101.389 Base-Backbone interact. energy: -0.838 local terms energy: -133.084042 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -249.388625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.388625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.639760 (E_RNA) where: Base-Base interactions energy: -150.717 where: short stacking energy: -70.938 Base-Backbone interact. energy: 0.672 local terms energy: -105.594308 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -647.931263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.931263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.459714 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -184.490 Base-Backbone interact. energy: -1.026 local terms energy: -216.278586 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -635.369946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.369946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.532827 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -196.427 Base-Backbone interact. energy: -0.181 local terms energy: -217.482652 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: 2.163 (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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -616.153956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.153956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.730192 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -184.266 Base-Backbone interact. energy: 0.156 local terms energy: -223.674016 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -597.934568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416403 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.526 local terms energy: -207.674865 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -581.677051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137066 (E_RNA) where: Base-Base interactions energy: -390.521 where: short stacking energy: -179.532 Base-Backbone interact. energy: -0.167 local terms energy: -192.448611 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -519.664551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.664551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.668565 (E_RNA) where: Base-Base interactions energy: -336.534 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.643 local terms energy: -186.491422 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -45.573 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -505.397751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.397751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.727981 (E_RNA) where: Base-Base interactions energy: -324.936 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.246 local terms energy: -183.545986 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -358.655767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.655767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.666320 (E_RNA) where: Base-Base interactions energy: -219.403 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.124 local terms energy: -140.139031 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 1.011 (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: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -354.526430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.815181 (E_RNA) where: Base-Base interactions energy: -223.941 where: short stacking energy: -95.986 Base-Backbone interact. energy: 0.513 local terms energy: -132.386792 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -285.887414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.887414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.632798 (E_RNA) where: Base-Base interactions energy: -172.321 where: short stacking energy: -79.402 Base-Backbone interact. energy: 0.740 local terms energy: -116.052024 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -639.964041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.964041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.959749 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -197.615 Base-Backbone interact. energy: -0.059 local terms energy: -227.501426 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 2.996 (S_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: -645.786998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.786998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.175741 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -196.855 Base-Backbone interact. energy: -0.559 local terms energy: -233.849223 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -629.182099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.182099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.511967 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.344 local terms energy: -219.144902 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -610.407288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.407288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.145523 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -187.684 Base-Backbone interact. energy: -0.507 local terms energy: -214.375720 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -63.121 Dist. restrs. and SS energy: 1.738 (S_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: 208 Temperature: 1.100000 Total energy: -530.597610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.597610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.275849 (E_RNA) where: Base-Base interactions energy: -353.591 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.765 local terms energy: -180.920180 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -559.394886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.394886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311496 (E_RNA) where: Base-Base interactions energy: -371.151 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.320 local terms energy: -188.840415 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -52.666 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -548.339797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988633 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -175.990 Base-Backbone interact. energy: 0.124 local terms energy: -182.593805 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. 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: -378.605669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.605669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.452751 (E_RNA) where: Base-Base interactions energy: -228.050 where: short stacking energy: -126.663 Base-Backbone interact. energy: 0.517 local terms energy: -152.919454 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -354.500901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.500901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.811407 (E_RNA) where: Base-Base interactions energy: -201.839 where: short stacking energy: -80.140 Base-Backbone interact. energy: -1.883 local terms energy: -151.089017 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -297.443930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.443930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.356711 (E_RNA) where: Base-Base interactions energy: -174.450 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.746 local terms energy: -124.161087 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -649.067721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.067721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.708557 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -207.089 Base-Backbone interact. energy: -0.230 local terms energy: -224.616335 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -620.032466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.032466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.316864 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -189.449 Base-Backbone interact. energy: -0.700 local terms energy: -215.431346 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -601.244387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.222792 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -183.029 Base-Backbone interact. energy: 0.157 local terms energy: -216.193876 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -606.919334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.099300 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -189.442 Base-Backbone interact. energy: 0.340 local terms energy: -195.130095 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 3.180 (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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -565.498847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.498847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385851 (E_RNA) where: Base-Base interactions energy: -382.260 where: short stacking energy: -180.961 Base-Backbone interact. energy: -0.071 local terms energy: -185.054727 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -518.847303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.847303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720976 (E_RNA) where: Base-Base interactions energy: -336.135 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.170 local terms energy: -184.416156 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -509.269860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.269860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.423740 (E_RNA) where: Base-Base interactions energy: -341.526 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.763 local terms energy: -169.134405 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -380.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859287 (E_RNA) where: Base-Base interactions energy: -244.109 where: short stacking energy: -106.490 Base-Backbone interact. energy: -0.712 local terms energy: -136.038261 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -22.918 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -346.550068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.550068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.342687 (E_RNA) where: Base-Base interactions energy: -227.142 where: short stacking energy: -95.124 Base-Backbone interact. energy: -0.741 local terms energy: -123.459907 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -296.403612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.222709 (E_RNA) where: Base-Base interactions energy: -179.097 where: short stacking energy: -84.810 Base-Backbone interact. energy: 0.248 local terms energy: -119.373711 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -653.681335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.681335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.522099 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -197.856 Base-Backbone interact. energy: -0.900 local terms energy: -222.885572 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -630.997813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.997813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.048104 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -196.933 Base-Backbone interact. energy: -0.520 local terms energy: -213.503698 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -623.641574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.641574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.025929 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -181.612 Base-Backbone interact. energy: -1.163 local terms energy: -218.497696 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -598.965869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284134 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -182.890 Base-Backbone interact. energy: -0.278 local terms energy: -199.309671 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -558.698777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.280601 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.517 local terms energy: -195.173437 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -557.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942455 (E_RNA) where: Base-Base interactions energy: -356.356 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.364 local terms energy: -202.222259 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -501.820757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.820757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.549430 (E_RNA) where: Base-Base interactions energy: -326.918 where: short stacking energy: -147.756 Base-Backbone interact. energy: 1.009 local terms energy: -180.639714 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -380.482697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.482697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.214834 (E_RNA) where: Base-Base interactions energy: -225.599 where: short stacking energy: -102.846 Base-Backbone interact. energy: -2.087 local terms energy: -153.528030 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -308.216284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.216284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.767252 (E_RNA) where: Base-Base interactions energy: -180.089 where: short stacking energy: -70.655 Base-Backbone interact. energy: 3.855 local terms energy: -132.533547 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -6.497 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -258.108259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.108259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.403650 (E_RNA) where: Base-Base interactions energy: -157.383 where: short stacking energy: -67.167 Base-Backbone interact. energy: -0.608 local terms energy: -104.412268 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -638.639496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.639496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.037692 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -180.494 Base-Backbone interact. energy: -0.068 local terms energy: -222.292451 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -623.179059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.179059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.436426 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -194.438 Base-Backbone interact. energy: -0.227 local terms energy: -206.361068 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -617.706827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.706827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.630651 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -178.725 Base-Backbone interact. energy: -0.423 local terms energy: -216.984038 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 1.924 (S_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: 211 Temperature: 1.050000 Total energy: -591.842263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.842263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232268 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -174.781 Base-Backbone interact. energy: 1.475 local terms energy: -196.848732 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -589.874809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191896 (E_RNA) where: Base-Base interactions energy: -389.198 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.054 local terms energy: -202.939494 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -509.615769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.888731 (E_RNA) where: Base-Base interactions energy: -332.666 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.199 local terms energy: -179.022996 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -509.318363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.318363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.649445 (E_RNA) where: Base-Base interactions energy: -330.215 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.336 local terms energy: -182.098378 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 3.331 (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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -339.870949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.870949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.107854 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.429 local terms energy: -131.942615 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 2.237 (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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -339.786414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.786414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.746955 (E_RNA) where: Base-Base interactions energy: -201.167 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.273 local terms energy: -139.307010 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -276.775070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.775070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.611639 (E_RNA) where: Base-Base interactions energy: -152.653 where: short stacking energy: -54.989 Base-Backbone interact. energy: -2.385 local terms energy: -123.573762 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 1.837 (S_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: -647.119314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.119314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.274629 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -191.791 Base-Backbone interact. energy: 0.478 local terms energy: -222.299076 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 2.155 (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: 212 Temperature: 0.950000 Total energy: -615.937244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.937244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.308734 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -182.381 Base-Backbone interact. energy: -0.251 local terms energy: -210.499747 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -611.651861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.273949 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -187.111 Base-Backbone interact. energy: 0.868 local terms energy: -204.684725 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -567.578287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818560 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -177.612 Base-Backbone interact. energy: -0.187 local terms energy: -193.366335 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 2.240 (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: 212 Temperature: 1.100000 Total energy: -597.014448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311093 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -192.780 Base-Backbone interact. energy: -0.241 local terms energy: -196.658835 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -63.429 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -534.196248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.196248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252694 (E_RNA) where: Base-Base interactions energy: -362.064 where: short stacking energy: -176.042 Base-Backbone interact. energy: 0.870 local terms energy: -174.057935 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 1.056 (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: 212 Temperature: 1.200000 Total energy: -511.883272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.883272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.037254 (E_RNA) where: Base-Base interactions energy: -322.014 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.856 local terms energy: -191.166838 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -398.693285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.693285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.167561 (E_RNA) where: Base-Base interactions energy: -240.223 where: short stacking energy: -99.894 Base-Backbone interact. energy: 0.813 local terms energy: -159.757301 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -302.760019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.760019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.300603 (E_RNA) where: Base-Base interactions energy: -166.703 where: short stacking energy: -79.841 Base-Backbone interact. energy: -0.666 local terms energy: -135.931659 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -350.665636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.665636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.150870 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -100.030 Base-Backbone interact. energy: -0.331 local terms energy: -142.559311 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -650.055890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.055890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.786362 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -192.563 Base-Backbone interact. energy: 1.175 local terms energy: -220.297241 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 2.730 (S_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: 213 Temperature: 0.950000 Total energy: -649.587899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.587899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.655675 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -200.298 Base-Backbone interact. energy: -0.737 local terms energy: -216.366904 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -618.880703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.880703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.257639 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -187.599 Base-Backbone interact. energy: -0.631 local terms energy: -207.482303 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -576.073835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.723774 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -162.492 Base-Backbone interact. energy: -1.063 local terms energy: -199.900045 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -558.391652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.391652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073595 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.451 local terms energy: -199.490584 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -57.360 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -527.412444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.412444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419386 (E_RNA) where: Base-Base interactions energy: -338.864 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.978 local terms energy: -189.577673 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 2.007 (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: 213 Temperature: 1.200000 Total energy: -506.163253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.163253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.023200 (E_RNA) where: Base-Base interactions energy: -313.551 where: short stacking energy: -148.952 Base-Backbone interact. energy: -1.360 local terms energy: -193.112172 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -324.671122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.671122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212112 (E_RNA) where: Base-Base interactions energy: -189.547 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.697 local terms energy: -134.967979 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -385.272675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.272675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.705723 (E_RNA) where: Base-Base interactions energy: -245.049 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.301 local terms energy: -140.355591 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -317.351303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.351303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.763715 (E_RNA) where: Base-Base interactions energy: -179.492 where: short stacking energy: -88.123 Base-Backbone interact. energy: -1.583 local terms energy: -138.688485 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 2.412 (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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -651.593282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.593282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.106710 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -190.418 Base-Backbone interact. energy: -0.706 local terms energy: -220.826205 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -652.779649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.779649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.309830 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -188.133 Base-Backbone interact. energy: 0.113 local terms energy: -226.165858 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -60.293 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -607.041872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.041872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197426 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -177.229 Base-Backbone interact. energy: -0.510 local terms energy: -215.429110 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -55.020 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -602.200747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.834294 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.038 local terms energy: -214.080753 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -572.685384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.685384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837165 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.902 local terms energy: -190.116980 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -565.761349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.761349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633151 (E_RNA) where: Base-Base interactions energy: -381.094 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.216 local terms energy: -186.323064 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -506.459404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.459404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752511 (E_RNA) where: Base-Base interactions energy: -321.085 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.155 local terms energy: -186.513098 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -329.795942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.795942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.824242 (E_RNA) where: Base-Base interactions energy: -191.732 where: short stacking energy: -80.754 Base-Backbone interact. energy: -1.165 local terms energy: -137.927548 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -403.403348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.403348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.015489 (E_RNA) where: Base-Base interactions energy: -245.005 where: short stacking energy: -109.146 Base-Backbone interact. energy: -1.171 local terms energy: -158.839953 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -299.985450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.985450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.951536 (E_RNA) where: Base-Base interactions energy: -179.442 where: short stacking energy: -90.743 Base-Backbone interact. energy: 0.950 local terms energy: -123.459655 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -638.120519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.120519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.207043 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -184.625 Base-Backbone interact. energy: -0.171 local terms energy: -227.743396 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -634.527479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.527479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.032862 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -195.799 Base-Backbone interact. energy: -0.604 local terms energy: -207.823381 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 2.505 (S_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: 215 Temperature: 1.000000 Total energy: -612.138500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172537 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -175.819 Base-Backbone interact. energy: -1.883 local terms energy: -204.996357 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 2.034 (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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -577.317547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183860 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.242 local terms energy: -196.951896 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -594.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759230 (E_RNA) where: Base-Base interactions energy: -397.499 where: short stacking energy: -174.512 Base-Backbone interact. energy: 0.345 local terms energy: -199.604797 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -591.438678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000269 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -176.986 Base-Backbone interact. energy: -0.462 local terms energy: -205.172131 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -524.408073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.826904 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.133 local terms energy: -182.221660 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -407.220199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.220199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.310258 (E_RNA) where: Base-Base interactions energy: -262.081 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.486 local terms energy: -144.743464 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -329.024418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.024418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.031649 (E_RNA) where: Base-Base interactions energy: -187.335 where: short stacking energy: -77.069 Base-Backbone interact. energy: -0.326 local terms energy: -141.370177 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -12.531 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -308.776089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.776089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.861418 (E_RNA) where: Base-Base interactions energy: -185.478 where: short stacking energy: -80.277 Base-Backbone interact. energy: -1.003 local terms energy: -126.380714 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -635.461723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.461723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.541614 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -189.898 Base-Backbone interact. energy: -0.060 local terms energy: -219.414513 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -640.624374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.624374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.320896 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -191.848 Base-Backbone interact. energy: -1.003 local terms energy: -215.296594 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -60.320 Dist. restrs. and SS energy: 2.697 (S_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: 216 Temperature: 1.000000 Total energy: -624.398675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.398675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.425104 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -179.053 Base-Backbone interact. energy: 0.802 local terms energy: -209.681026 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -592.526557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204051 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.842 local terms energy: -186.028138 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -588.007020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473104 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -178.411 Base-Backbone interact. energy: -0.456 local terms energy: -218.231000 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 2.466 (S_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: 216 Temperature: 1.150000 Total energy: -577.703048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.703048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052041 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.255 local terms energy: -196.480292 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -497.179562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.179562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.392448 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -142.013 Base-Backbone interact. energy: 0.175 local terms energy: -173.789862 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 1.213 (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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -398.392211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.392211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.596055 (E_RNA) where: Base-Base interactions energy: -252.832 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.617 local terms energy: -145.147707 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -331.283716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.283716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.882922 (E_RNA) where: Base-Base interactions energy: -201.297 where: short stacking energy: -92.659 Base-Backbone interact. energy: 1.876 local terms energy: -133.461776 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -295.771230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.771230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.002565 (E_RNA) where: Base-Base interactions energy: -167.350 where: short stacking energy: -68.285 Base-Backbone interact. energy: -0.644 local terms energy: -129.008628 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -639.068204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.068204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.285198 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -194.230 Base-Backbone interact. energy: -0.244 local terms energy: -222.539170 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -633.675504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.675504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.612189 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -203.232 Base-Backbone interact. energy: -1.427 local terms energy: -209.496575 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -620.779004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.779004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.767000 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -185.307 Base-Backbone interact. energy: 0.889 local terms energy: -207.155906 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -598.538697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.052695 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -180.356 Base-Backbone interact. energy: 2.381 local terms energy: -206.630708 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.605419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.605419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145387 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.887 local terms energy: -192.372260 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 2.540 (S_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: 217 Temperature: 1.150000 Total energy: -530.021448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.021448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.924396 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -159.462 Base-Backbone interact. energy: 0.388 local terms energy: -174.096459 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. 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: -490.666414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.666414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.112797 (E_RNA) where: Base-Base interactions energy: -327.109 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.297 local terms energy: -165.706529 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 2.446 (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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -370.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.607386 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -114.628 Base-Backbone interact. energy: -1.069 local terms energy: -141.503852 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -24.650 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -311.487221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.487221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.765707 (E_RNA) where: Base-Base interactions energy: -185.775 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.806 local terms energy: -126.185057 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -254.418473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.418473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.065128 (E_RNA) where: Base-Base interactions energy: -161.131 where: short stacking energy: -61.211 Base-Backbone interact. energy: -1.780 local terms energy: -102.154617 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: 8.737 Dist. restrs. and SS energy: 10.647 (S_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: 218 Temperature: 0.900000 Total energy: -644.306571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.306571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.740309 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -200.176 Base-Backbone interact. energy: -0.233 local terms energy: -228.701441 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 3.434 (S_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: 218 Temperature: 0.950000 Total energy: -636.085141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.085141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.565933 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -175.886 Base-Backbone interact. energy: -0.062 local terms energy: -221.346019 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -615.699390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.699390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.965685 (E_RNA) where: Base-Base interactions energy: -400.694 where: short stacking energy: -188.574 Base-Backbone interact. energy: -0.677 local terms energy: -217.594925 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -612.109905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.045253 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -179.985 Base-Backbone interact. energy: -0.793 local terms energy: -220.437555 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -586.985088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.119562 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -182.908 Base-Backbone interact. energy: -0.068 local terms energy: -210.402598 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 2.134 (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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -519.722891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.722891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.449637 (E_RNA) where: Base-Base interactions energy: -353.000 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.189 local terms energy: -168.261164 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -504.568599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.568599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.364969 (E_RNA) where: Base-Base interactions energy: -318.117 where: short stacking energy: -152.497 Base-Backbone interact. energy: 2.969 local terms energy: -191.216809 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -392.985311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.985311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.187186 (E_RNA) where: Base-Base interactions energy: -226.993 where: short stacking energy: -101.364 Base-Backbone interact. energy: 0.095 local terms energy: -166.288810 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -21.212 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: 218 Temperature: 1.300000 Total energy: -307.800784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.800784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.157910 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -81.810 Base-Backbone interact. energy: 0.484 local terms energy: -125.227742 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -267.355567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.355567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.410769 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -60.632 Base-Backbone interact. energy: 0.915 local terms energy: -118.213314 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: 6.453 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: 219 Temperature: 0.900000 Total energy: -670.984078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.984078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.806430 (E_RNA) where: Base-Base interactions energy: -448.157 where: short stacking energy: -202.430 Base-Backbone interact. energy: -0.171 local terms energy: -224.479062 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 1.822 (S_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: 219 Temperature: 0.950000 Total energy: -625.391034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.391034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.239251 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -178.939 Base-Backbone interact. energy: -0.192 local terms energy: -218.315417 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -60.296 Dist. restrs. and SS energy: 1.848 (S_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: 219 Temperature: 1.000000 Total energy: -625.356087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.356087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.735560 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -192.767 Base-Backbone interact. energy: -0.081 local terms energy: -216.878973 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -598.406684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.406684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464392 (E_RNA) where: Base-Base interactions energy: -389.169 where: short stacking energy: -180.542 Base-Backbone interact. energy: -0.719 local terms energy: -210.576799 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: 2.058 (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: 219 Temperature: 1.100000 Total energy: -606.468479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.468479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.909331 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.256 local terms energy: -207.648779 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -514.897029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.897029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933536 (E_RNA) where: Base-Base interactions energy: -327.865 where: short stacking energy: -155.194 Base-Backbone interact. energy: 3.532 local terms energy: -193.600161 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -504.026951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.026951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.180272 (E_RNA) where: Base-Base interactions energy: -339.184 where: short stacking energy: -159.278 Base-Backbone interact. energy: -1.154 local terms energy: -165.841585 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -391.616928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.616928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.322441 (E_RNA) where: Base-Base interactions energy: -240.790 where: short stacking energy: -91.564 Base-Backbone interact. energy: 0.965 local terms energy: -152.497643 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -325.135759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.135759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.233085 (E_RNA) where: Base-Base interactions energy: -200.033 where: short stacking energy: -72.539 Base-Backbone interact. energy: 2.077 local terms energy: -130.277526 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -292.078056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.078056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.251230 (E_RNA) where: Base-Base interactions energy: -177.927 where: short stacking energy: -73.547 Base-Backbone interact. energy: 0.544 local terms energy: -114.868256 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -663.596476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.596476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.311658 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -203.683 Base-Backbone interact. energy: -0.131 local terms energy: -233.651481 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 2.715 (S_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: 220 Temperature: 0.950000 Total energy: -633.046406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.046406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.736986 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -186.055 Base-Backbone interact. energy: -1.086 local terms energy: -222.538233 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -602.361290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753050 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -192.493 Base-Backbone interact. energy: -0.076 local terms energy: -203.574271 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -605.681307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.693095 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -181.761 Base-Backbone interact. energy: 0.187 local terms energy: -209.761909 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: 3.012 (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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -589.576033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.576033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159929 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -178.875 Base-Backbone interact. energy: -1.098 local terms energy: -200.340229 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -55.830 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -536.568315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.568315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.054437 (E_RNA) where: Base-Base interactions energy: -337.362 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.201 local terms energy: -201.491187 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -500.121965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.121965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461733 (E_RNA) where: Base-Base interactions energy: -336.484 where: short stacking energy: -156.707 Base-Backbone interact. energy: -1.313 local terms energy: -164.664193 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -378.609342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.609342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.837922 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.680 local terms energy: -155.381192 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -299.596352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.596352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.077937 (E_RNA) where: Base-Base interactions energy: -167.307 where: short stacking energy: -74.063 Base-Backbone interact. energy: 0.181 local terms energy: -133.951134 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -275.858765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.858765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.417002 (E_RNA) where: Base-Base interactions energy: -139.406 where: short stacking energy: -69.967 Base-Backbone interact. energy: -0.316 local terms energy: -138.694933 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 2.558 (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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -657.457706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.457706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.377216 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -198.979 Base-Backbone interact. energy: -0.141 local terms energy: -220.079475 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 2.920 (S_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: 221 Temperature: 0.950000 Total energy: -627.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.854112 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.506 local terms energy: -212.655669 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -55.930 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -625.332184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.332184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.824223 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -206.208 Base-Backbone interact. energy: 0.743 local terms energy: -211.054908 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -604.272465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.272465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007188 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -184.689 Base-Backbone interact. energy: -0.205 local terms energy: -197.077407 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -597.641243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.004223 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.022 local terms energy: -211.272543 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -512.436548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.436548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209249 (E_RNA) where: Base-Base interactions energy: -340.205 where: short stacking energy: -151.297 Base-Backbone interact. energy: 1.879 local terms energy: -175.883851 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. 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: -505.673268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.673268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.208683 (E_RNA) where: Base-Base interactions energy: -342.964 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.135 local terms energy: -164.109933 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -53.222 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: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -387.689892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.689892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091829 (E_RNA) where: Base-Base interactions energy: -257.011 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.455 local terms energy: -130.626634 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -305.286035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.286035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.467291 (E_RNA) where: Base-Base interactions energy: -162.822 where: short stacking energy: -68.356 Base-Backbone interact. energy: 1.335 local terms energy: -146.979825 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 3.181 (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: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -259.453084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.453084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.037675 (E_RNA) where: Base-Base interactions energy: -138.575 where: short stacking energy: -41.474 Base-Backbone interact. energy: -0.760 local terms energy: -121.702700 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -659.864244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.864244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.208304 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -198.135 Base-Backbone interact. energy: 0.879 local terms energy: -218.901923 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: 2.344 (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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -618.863208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.863208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.831282 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -191.248 Base-Backbone interact. energy: -0.682 local terms energy: -214.294658 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -629.019819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.019819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.846349 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -187.743 Base-Backbone interact. energy: -1.277 local terms energy: -221.945579 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. 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: -588.832910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.832910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.567705 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.493 local terms energy: -195.551247 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 2.735 (S_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: 222 Temperature: 1.100000 Total energy: -592.636112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912958 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -179.819 Base-Backbone interact. energy: 0.491 local terms energy: -192.287522 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -534.720640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.720640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.370951 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.268 local terms energy: -181.467523 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -508.054079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.054079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.393668 (E_RNA) where: Base-Base interactions energy: -323.850 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.192 local terms energy: -186.352152 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -383.246727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.246727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.304765 (E_RNA) where: Base-Base interactions energy: -247.655 where: short stacking energy: -112.022 Base-Backbone interact. energy: 2.338 local terms energy: -137.988403 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -301.679647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.679647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385960 (E_RNA) where: Base-Base interactions energy: -173.932 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.442 local terms energy: -128.012156 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -273.569227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.569227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.029953 (E_RNA) where: Base-Base interactions energy: -151.359 where: short stacking energy: -69.131 Base-Backbone interact. energy: 0.192 local terms energy: -122.862991 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -8.893 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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -653.534747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.534747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.587320 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -196.835 Base-Backbone interact. energy: -0.024 local terms energy: -213.039673 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 3.053 (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: 223 Temperature: 0.950000 Total energy: -641.273048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.273048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.388483 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -188.474 Base-Backbone interact. energy: 0.140 local terms energy: -214.798087 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -618.572681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.572681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.481687 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -188.036 Base-Backbone interact. energy: -0.032 local terms energy: -210.131083 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 1.909 (S_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: 223 Temperature: 1.050000 Total energy: -590.418102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.418102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665506 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.135 local terms energy: -206.492313 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -598.138919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.691847 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -183.431 Base-Backbone interact. energy: -0.280 local terms energy: -189.921430 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -517.370115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.370115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.453010 (E_RNA) where: Base-Base interactions energy: -338.750 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.484 local terms energy: -181.219056 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 3.083 (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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -521.301237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.301237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364978 (E_RNA) where: Base-Base interactions energy: -344.994 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.138 local terms energy: -178.232672 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -405.927579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.927579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.291690 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.684 local terms energy: -148.659221 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -17.085 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: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -338.578477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.578477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.099292 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -85.175 Base-Backbone interact. energy: 0.624 local terms energy: -140.274694 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -305.571557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.571557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.598378 (E_RNA) where: Base-Base interactions energy: -184.089 where: short stacking energy: -99.072 Base-Backbone interact. energy: 3.889 local terms energy: -125.398964 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -8.593 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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -656.500652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.500652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.414352 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -197.960 Base-Backbone interact. energy: -0.148 local terms energy: -225.410514 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 2.914 (S_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: -644.144419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.144419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.765555 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -193.306 Base-Backbone interact. energy: -0.162 local terms energy: -215.487272 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -624.371103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.371103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.717558 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -186.276 Base-Backbone interact. energy: -0.082 local terms energy: -223.179404 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -582.075370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577387 (E_RNA) where: Base-Base interactions energy: -373.646 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.123 local terms energy: -210.808581 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -584.461113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.461113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553017 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -182.349 Base-Backbone interact. energy: -0.159 local terms energy: -212.116458 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 3.092 (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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -506.692967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.692967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.509075 (E_RNA) where: Base-Base interactions energy: -336.392 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.899 local terms energy: -172.218096 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -508.251643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.251643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.855672 (E_RNA) where: Base-Base interactions energy: -336.382 where: short stacking energy: -154.553 Base-Backbone interact. energy: 4.334 local terms energy: -178.807672 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 2.604 (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: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -385.320997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.320997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597812 (E_RNA) where: Base-Base interactions energy: -238.391 where: short stacking energy: -91.132 Base-Backbone interact. energy: -0.770 local terms energy: -147.437307 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -294.320768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.320768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.425164 (E_RNA) where: Base-Base interactions energy: -162.203 where: short stacking energy: -70.032 Base-Backbone interact. energy: 0.922 local terms energy: -133.144567 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -340.634236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.634236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.975963 (E_RNA) where: Base-Base interactions energy: -204.890 where: short stacking energy: -90.112 Base-Backbone interact. energy: -0.256 local terms energy: -137.830010 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -663.490385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.490385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.354712 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -205.494 Base-Backbone interact. energy: -0.181 local terms energy: -229.055516 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 1.864 (S_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: 225 Temperature: 0.950000 Total energy: -642.622028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.622028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.619400 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -194.861 Base-Backbone interact. energy: -1.031 local terms energy: -211.166036 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -614.755854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.755854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.924398 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -182.952 Base-Backbone interact. energy: -0.379 local terms energy: -209.908729 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -602.253582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.782742 (E_RNA) where: Base-Base interactions energy: -395.557 where: short stacking energy: -182.578 Base-Backbone interact. energy: -0.175 local terms energy: -210.051409 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -579.377236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.183001 (E_RNA) where: Base-Base interactions energy: -384.652 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.279 local terms energy: -197.252102 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 2.806 (S_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: 225 Temperature: 1.150000 Total energy: -530.094915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.094915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.414148 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.164 local terms energy: -194.227559 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -502.525842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.525842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.343784 (E_RNA) where: Base-Base interactions energy: -319.527 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.199 local terms energy: -183.618504 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -363.057151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.057151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.542261 (E_RNA) where: Base-Base interactions energy: -215.567 where: short stacking energy: -87.618 Base-Backbone interact. energy: -1.585 local terms energy: -146.389520 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -293.047976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.047976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.047976 (E_RNA) where: Base-Base interactions energy: -161.879 where: short stacking energy: -76.725 Base-Backbone interact. energy: -0.600 local terms energy: -130.568156 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -9.310 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -337.596265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.596265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.679568 (E_RNA) where: Base-Base interactions energy: -204.948 where: short stacking energy: -104.831 Base-Backbone interact. energy: -1.527 local terms energy: -133.204364 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 2.083 (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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -651.195225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.195225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.404502 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -209.633 Base-Backbone interact. energy: -0.864 local terms energy: -227.101154 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -634.447978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.447978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.511971 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -199.418 Base-Backbone interact. energy: -0.921 local terms energy: -202.211695 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: 2.064 (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: 226 Temperature: 1.000000 Total energy: -614.511355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.511355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.349269 (E_RNA) where: Base-Base interactions energy: -395.691 where: short stacking energy: -183.172 Base-Backbone interact. energy: 0.483 local terms energy: -221.141228 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -601.177207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.455054 (E_RNA) where: Base-Base interactions energy: -401.446 where: short stacking energy: -182.907 Base-Backbone interact. energy: -0.250 local terms energy: -201.759665 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 2.278 (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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -581.302013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.302013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106678 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.721 local terms energy: -203.315750 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -57.853 Dist. restrs. and SS energy: 2.805 (S_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: 226 Temperature: 1.150000 Total energy: -530.831215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.831215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899229 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.323 local terms energy: -190.223609 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -479.442140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.442140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.583674 (E_RNA) where: Base-Base interactions energy: -314.209 where: short stacking energy: -127.085 Base-Backbone interact. energy: 1.267 local terms energy: -167.641587 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -362.258915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.258915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.054657 (E_RNA) where: Base-Base interactions energy: -227.442 where: short stacking energy: -98.442 Base-Backbone interact. energy: -0.789 local terms energy: -134.823491 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -15.990 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -343.104302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.104302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.520845 (E_RNA) where: Base-Base interactions energy: -206.915 where: short stacking energy: -93.272 Base-Backbone interact. energy: -0.707 local terms energy: -138.898738 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 3.417 (S_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: 226 Temperature: 1.350000 Total energy: -301.720646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.720646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.187043 (E_RNA) where: Base-Base interactions energy: -172.197 where: short stacking energy: -77.750 Base-Backbone interact. energy: 0.509 local terms energy: -130.499192 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -642.749856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.749856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.857943 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -191.497 Base-Backbone interact. energy: -0.327 local terms energy: -224.903223 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -623.012856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.012856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.031400 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -181.994 Base-Backbone interact. energy: -0.701 local terms energy: -206.765788 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 4.019 (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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -620.805404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.805404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.585476 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -181.442 Base-Backbone interact. energy: -0.086 local terms energy: -220.883820 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -612.079815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.079815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.511433 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -187.500 Base-Backbone interact. energy: -0.407 local terms energy: -218.296759 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -608.685471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.685471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602252 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -183.202 Base-Backbone interact. energy: 0.634 local terms energy: -205.759766 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 1.917 (S_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: 227 Temperature: 1.150000 Total energy: -533.490566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.556784 (E_RNA) where: Base-Base interactions energy: -359.883 where: short stacking energy: -171.788 Base-Backbone interact. energy: 0.478 local terms energy: -176.151592 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -487.451609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.451609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911284 (E_RNA) where: Base-Base interactions energy: -308.161 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.883 local terms energy: -179.867254 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -373.180574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.180574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.516594 (E_RNA) where: Base-Base interactions energy: -230.158 where: short stacking energy: -110.900 Base-Backbone interact. energy: 0.661 local terms energy: -146.019486 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 2.336 (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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -338.867976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.867976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.140995 (E_RNA) where: Base-Base interactions energy: -184.508 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.876 local terms energy: -153.757819 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -15.970 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -295.344127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.344127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.246261 (E_RNA) where: Base-Base interactions energy: -170.392 where: short stacking energy: -64.272 Base-Backbone interact. energy: 0.807 local terms energy: -127.661635 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -634.442356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.442356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.844229 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -197.052 Base-Backbone interact. energy: -0.295 local terms energy: -204.202684 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -639.632149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.632149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.354800 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -180.443 Base-Backbone interact. energy: -1.128 local terms energy: -219.485754 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 2.723 (S_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: 228 Temperature: 1.000000 Total energy: -619.442292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.442292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.235822 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -189.257 Base-Backbone interact. energy: -0.357 local terms energy: -209.925320 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -61.815 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -611.446510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.980439 (E_RNA) where: Base-Base interactions energy: -396.783 where: short stacking energy: -186.951 Base-Backbone interact. energy: -0.443 local terms energy: -216.755126 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -583.932256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.932256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201764 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -162.619 Base-Backbone interact. energy: -1.221 local terms energy: -194.055193 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 2.270 (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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -516.698533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.698533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.600145 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -149.259 Base-Backbone interact. energy: -0.452 local terms energy: -182.988179 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -503.379512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.379512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.802282 (E_RNA) where: Base-Base interactions energy: -325.982 where: short stacking energy: -156.359 Base-Backbone interact. energy: 3.566 local terms energy: -183.385698 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -378.958648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.958648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.488563 (E_RNA) where: Base-Base interactions energy: -244.778 where: short stacking energy: -106.781 Base-Backbone interact. energy: -0.558 local terms energy: -134.153105 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -365.038677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.038677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.374663 (E_RNA) where: Base-Base interactions energy: -221.938 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.700 local terms energy: -142.736144 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -13.145 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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -239.061859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.061859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.787906 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -68.691 Base-Backbone interact. energy: -0.554 local terms energy: -109.415013 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -640.416253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.416253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.186741 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.371 local terms energy: -213.099300 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 1.770 (S_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: 229 Temperature: 0.950000 Total energy: -643.780892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.780892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.044282 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -197.000 Base-Backbone interact. energy: -0.790 local terms energy: -218.231447 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -626.656489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.656489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.068555 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -195.313 Base-Backbone interact. energy: -1.293 local terms energy: -207.455388 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 2.412 (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: 229 Temperature: 1.050000 Total energy: -586.994796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.994796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361724 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.316 local terms energy: -196.436370 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 2.367 (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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -570.875441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.659234 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.335 local terms energy: -184.095557 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 2.784 (S_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: 229 Temperature: 1.150000 Total energy: -527.046160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.046160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.433270 (E_RNA) where: Base-Base interactions energy: -358.400 where: short stacking energy: -156.610 Base-Backbone interact. energy: 0.904 local terms energy: -171.936666 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -532.382045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.382045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123436 (E_RNA) where: Base-Base interactions energy: -329.526 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.575 local terms energy: -205.022430 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -376.731489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.731489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.894640 (E_RNA) where: Base-Base interactions energy: -230.111 where: short stacking energy: -96.197 Base-Backbone interact. energy: 0.160 local terms energy: -146.943655 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -366.509425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.509425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.726923 (E_RNA) where: Base-Base interactions energy: -219.766 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.253 local terms energy: -147.707967 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 1.217 (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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -275.755567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.755567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.758759 (E_RNA) where: Base-Base interactions energy: -147.448 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.398 local terms energy: -127.912743 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -656.732434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.732434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.154700 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -196.507 Base-Backbone interact. energy: -0.383 local terms energy: -216.043581 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 2.422 (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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -616.446628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.446384 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -175.795 Base-Backbone interact. energy: -1.307 local terms energy: -217.121753 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -628.063121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.063121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.509079 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -195.996 Base-Backbone interact. energy: -0.488 local terms energy: -218.992647 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -585.540328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222989 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -173.320 Base-Backbone interact. energy: -0.616 local terms energy: -198.061963 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -585.910486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.794203 (E_RNA) where: Base-Base interactions energy: -379.934 where: short stacking energy: -168.955 Base-Backbone interact. energy: -1.477 local terms energy: -206.383264 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 1.884 (S_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: 230 Temperature: 1.150000 Total energy: -525.180089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.180089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119741 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.077 local terms energy: -191.927537 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -511.148270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.148270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.367628 (E_RNA) where: Base-Base interactions energy: -333.265 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.368 local terms energy: -179.733826 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 2.219 (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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -379.644777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.644777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.074857 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.658 local terms energy: -147.824476 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -19.077 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -351.359494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.359494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.270625 (E_RNA) where: Base-Base interactions energy: -219.554 where: short stacking energy: -98.704 Base-Backbone interact. energy: -2.813 local terms energy: -129.903813 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -279.136080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.136080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.747744 (E_RNA) where: Base-Base interactions energy: -165.774 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.497 local terms energy: -113.476947 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -654.839393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.839393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.652965 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -189.754 Base-Backbone interact. energy: -0.013 local terms energy: -216.794103 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: 2.814 (S_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: 231 Temperature: 0.950000 Total energy: -621.282899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.282899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.143781 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -178.691 Base-Backbone interact. energy: -0.193 local terms energy: -214.879740 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -612.070954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.070954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.512889 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -182.201 Base-Backbone interact. energy: -0.309 local terms energy: -207.779177 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -61.018 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -599.487665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390721 (E_RNA) where: Base-Base interactions energy: -398.273 where: short stacking energy: -180.360 Base-Backbone interact. energy: -0.104 local terms energy: -204.013139 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -59.717 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -594.342284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109646 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -185.186 Base-Backbone interact. energy: -0.093 local terms energy: -201.204656 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 2.767 (S_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: 231 Temperature: 1.150000 Total energy: -501.843961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.843961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.452276 (E_RNA) where: Base-Base interactions energy: -312.386 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.477 local terms energy: -191.589743 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -519.417507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.417507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.873038 (E_RNA) where: Base-Base interactions energy: -341.190 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.640 local terms energy: -180.043567 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -349.792039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.792039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.761012 (E_RNA) where: Base-Base interactions energy: -212.565 where: short stacking energy: -83.948 Base-Backbone interact. energy: 1.215 local terms energy: -139.410968 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -352.959907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.959907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.114532 (E_RNA) where: Base-Base interactions energy: -216.365 where: short stacking energy: -106.395 Base-Backbone interact. energy: 0.164 local terms energy: -137.913840 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -276.505707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.505707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.092074 (E_RNA) where: Base-Base interactions energy: -158.604 where: short stacking energy: -77.896 Base-Backbone interact. energy: -1.884 local terms energy: -121.603413 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -652.104481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.104481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.376893 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -203.571 Base-Backbone interact. energy: 2.221 local terms energy: -216.871534 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -624.802151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.802151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.201593 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.563 local terms energy: -213.088843 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -632.606909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.606909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.741373 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -197.109 Base-Backbone interact. energy: -0.093 local terms energy: -214.017831 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -595.435772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864276 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -174.420 Base-Backbone interact. energy: 0.624 local terms energy: -195.740222 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -58.642 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -585.182509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809071 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.698 local terms energy: -194.058352 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -564.180446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.180446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753285 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -179.214 Base-Backbone interact. energy: -0.112 local terms energy: -193.183890 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -528.002261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.002261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.555450 (E_RNA) where: Base-Base interactions energy: -340.890 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.409 local terms energy: -188.257021 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -385.373570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.373570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.625928 (E_RNA) where: Base-Base interactions energy: -235.704 where: short stacking energy: -108.950 Base-Backbone interact. energy: 4.488 local terms energy: -157.409818 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -302.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.767174 (E_RNA) where: Base-Base interactions energy: -171.050 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.544 local terms energy: -131.172708 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -265.828743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.828743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.240823 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -68.348 Base-Backbone interact. energy: -0.676 local terms energy: -110.756045 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -4.935 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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -642.442284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.442284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.333803 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -189.224 Base-Backbone interact. energy: -0.204 local terms energy: -219.786465 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -642.408506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.408506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.706207 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -197.168 Base-Backbone interact. energy: -0.315 local terms energy: -228.557189 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -627.018966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.018966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.416427 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -188.219 Base-Backbone interact. energy: -0.239 local terms energy: -201.017995 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -609.497156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.497156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.363178 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -174.947 Base-Backbone interact. energy: 0.365 local terms energy: -223.502942 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. 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: -598.990219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831208 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.494 local terms energy: -203.714122 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -576.829207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013791 (E_RNA) where: Base-Base interactions energy: -389.941 where: short stacking energy: -178.942 Base-Backbone interact. energy: 0.914 local terms energy: -190.986802 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -59.662 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -517.528003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.528003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.480336 (E_RNA) where: Base-Base interactions energy: -344.375 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.117 local terms energy: -173.988247 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -373.799150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.799150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.516702 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -100.650 Base-Backbone interact. energy: 3.017 local terms energy: -155.472069 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -303.192001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.192001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.192001 (E_RNA) where: Base-Base interactions energy: -167.048 where: short stacking energy: -79.913 Base-Backbone interact. energy: 3.857 local terms energy: -140.001105 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -301.349052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.349052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554338 (E_RNA) where: Base-Base interactions energy: -166.926 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.748 local terms energy: -133.880029 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -648.599312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.599312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.030140 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -191.025 Base-Backbone interact. energy: -0.695 local terms energy: -219.410428 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -652.069098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.069098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.380289 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -200.977 Base-Backbone interact. energy: 0.442 local terms energy: -227.435801 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -636.853327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.853327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.394850 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -198.518 Base-Backbone interact. energy: 2.981 local terms energy: -211.697327 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -66.108 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -593.986827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.986827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877888 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -180.256 Base-Backbone interact. energy: -0.025 local terms energy: -197.497904 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -589.416945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057529 (E_RNA) where: Base-Base interactions energy: -396.322 where: short stacking energy: -180.672 Base-Backbone interact. energy: -0.605 local terms energy: -194.131006 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -55.300 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -592.482808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.469113 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -169.007 Base-Backbone interact. energy: 0.095 local terms energy: -193.854491 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -498.061236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.061236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.963353 (E_RNA) where: Base-Base interactions energy: -336.269 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.341 local terms energy: -164.353862 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -374.593425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.593425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.820217 (E_RNA) where: Base-Base interactions energy: -249.798 where: short stacking energy: -88.666 Base-Backbone interact. energy: -1.170 local terms energy: -123.851879 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -4.538 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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -305.963451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.963451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.154585 (E_RNA) where: Base-Base interactions energy: -172.607 where: short stacking energy: -84.509 Base-Backbone interact. energy: -1.300 local terms energy: -134.247380 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -278.368853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.368853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.174904 (E_RNA) where: Base-Base interactions energy: -140.884 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.089 local terms energy: -140.201530 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 2.806 (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: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -649.708666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.708666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.106818 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.324 local terms energy: -218.607780 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -660.359646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.359646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.377716 (E_RNA) where: Base-Base interactions energy: -440.973 where: short stacking energy: -199.315 Base-Backbone interact. energy: 0.245 local terms energy: -221.650045 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: 2.018 (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: 235 Temperature: 1.000000 Total energy: -623.976166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.976166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.539243 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -185.655 Base-Backbone interact. energy: -0.166 local terms energy: -206.338754 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 1.563 (S_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: 235 Temperature: 1.050000 Total energy: -598.968066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812141 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -189.322 Base-Backbone interact. energy: -0.114 local terms energy: -202.751582 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -591.948921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908510 (E_RNA) where: Base-Base interactions energy: -383.877 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.294 local terms energy: -209.737169 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -57.406 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -528.561677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.561677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.089826 (E_RNA) where: Base-Base interactions energy: -340.909 where: short stacking energy: -156.883 Base-Backbone interact. energy: -1.750 local terms energy: -188.430982 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 2.528 (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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -521.681882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.681882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.805778 (E_RNA) where: Base-Base interactions energy: -334.992 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.138 local terms energy: -189.675500 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -384.642959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.642959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.439135 (E_RNA) where: Base-Base interactions energy: -246.006 where: short stacking energy: -110.392 Base-Backbone interact. energy: -3.726 local terms energy: -136.707047 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 1.796 (S_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: 235 Temperature: 1.300000 Total energy: -314.956516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.956516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.577815 (E_RNA) where: Base-Base interactions energy: -172.086 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.063 local terms energy: -143.428502 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -15.866 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: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -289.883490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.883490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.896931 (E_RNA) where: Base-Base interactions energy: -183.750 where: short stacking energy: -72.623 Base-Backbone interact. energy: 1.744 local terms energy: -111.891070 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -654.422390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.422390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.394198 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -199.132 Base-Backbone interact. energy: -0.435 local terms energy: -227.468198 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: 3.972 (S_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: 236 Temperature: 0.950000 Total energy: -649.851693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.851693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.985716 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -187.372 Base-Backbone interact. energy: -0.647 local terms energy: -216.605193 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -631.951576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.951576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.365411 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -186.851 Base-Backbone interact. energy: -0.022 local terms energy: -226.357977 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -599.564419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264504 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -174.362 Base-Backbone interact. energy: 1.266 local terms energy: -202.307222 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -592.051677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958587 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.645 local terms energy: -201.411688 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -535.344469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.344469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246154 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.191 local terms energy: -191.671484 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 1.902 (S_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: 236 Temperature: 1.200000 Total energy: -552.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198848 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -177.256 Base-Backbone interact. energy: 1.221 local terms energy: -196.024280 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -389.188093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.188093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.286424 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.315 local terms energy: -147.095414 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -307.869510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.869510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.448397 (E_RNA) where: Base-Base interactions energy: -163.863 where: short stacking energy: -81.563 Base-Backbone interact. energy: 0.290 local terms energy: -145.875812 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 1.579 (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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -282.702047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.702047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.381303 (E_RNA) where: Base-Base interactions energy: -160.057 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.672 local terms energy: -123.652514 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -668.685961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.685961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.004060 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -199.655 Base-Backbone interact. energy: -0.064 local terms energy: -231.723977 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -70.769 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -645.955929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.955929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.922589 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -199.092 Base-Backbone interact. energy: -0.041 local terms energy: -217.738864 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -619.406877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.406877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.093101 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -196.250 Base-Backbone interact. energy: -0.034 local terms energy: -217.972562 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -599.912754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700133 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -176.849 Base-Backbone interact. energy: -0.142 local terms energy: -210.039410 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: 1.787 (S_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: 237 Temperature: 1.100000 Total energy: -591.224569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.817786 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.484 local terms energy: -213.946516 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -544.125442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.125442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404236 (E_RNA) where: Base-Base interactions energy: -354.918 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.407 local terms energy: -191.078602 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -523.122960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.122960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.093582 (E_RNA) where: Base-Base interactions energy: -342.536 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.244 local terms energy: -183.314124 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 2.971 (S_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: 237 Temperature: 1.250000 Total energy: -335.775219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.775219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349921 (E_RNA) where: Base-Base interactions energy: -207.708 where: short stacking energy: -99.973 Base-Backbone interact. energy: -0.564 local terms energy: -130.078446 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -348.191184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.191184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.157467 (E_RNA) where: Base-Base interactions energy: -220.034 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.627 local terms energy: -131.495945 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -244.393019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.393019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.673668 (E_RNA) where: Base-Base interactions energy: -126.548 where: short stacking energy: -60.085 Base-Backbone interact. energy: -1.461 local terms energy: -120.664712 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 4.281 (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: 238 Temperature: 0.900000 Total energy: -657.045539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.045539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.619683 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -196.670 Base-Backbone interact. energy: -0.215 local terms energy: -223.980102 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 1.574 (S_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: 238 Temperature: 0.950000 Total energy: -629.295577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.295577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.690726 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -201.473 Base-Backbone interact. energy: 0.619 local terms energy: -216.583806 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 2.395 (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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -614.859622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.859622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.189189 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.657 local terms energy: -213.359281 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -59.063 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -608.410291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.133437 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.503 local terms energy: -212.192702 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 2.723 (S_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: 238 Temperature: 1.100000 Total energy: -598.640155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893739 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -183.848 Base-Backbone interact. energy: -0.213 local terms energy: -203.975166 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -544.762988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733551 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.270 local terms energy: -192.092393 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -513.161054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.401230 (E_RNA) where: Base-Base interactions energy: -335.066 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.650 local terms energy: -179.685909 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -364.818603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.818603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.756870 (E_RNA) where: Base-Base interactions energy: -220.927 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.838 local terms energy: -144.992524 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -352.008419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.008419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.799908 (E_RNA) where: Base-Base interactions energy: -212.950 where: short stacking energy: -98.758 Base-Backbone interact. energy: -0.011 local terms energy: -139.839113 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -257.296089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.296089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.151017 (E_RNA) where: Base-Base interactions energy: -140.934 where: short stacking energy: -71.854 Base-Backbone interact. energy: -0.884 local terms energy: -117.332511 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -644.372638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.372638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.952266 (E_RNA) where: Base-Base interactions energy: -432.296 where: short stacking energy: -192.163 Base-Backbone interact. energy: -0.068 local terms energy: -214.588070 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 2.580 (S_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: 239 Temperature: 0.950000 Total energy: -635.941307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.941307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.583966 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -186.455 Base-Backbone interact. energy: -0.697 local terms energy: -219.028688 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 1.643 (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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -614.858436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.858436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.932691 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -186.214 Base-Backbone interact. energy: -0.106 local terms energy: -212.300619 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: 2.074 (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: 239 Temperature: 1.050000 Total energy: -610.581172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.581172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.831826 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -177.603 Base-Backbone interact. energy: -0.205 local terms energy: -208.566508 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -606.994001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251748 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -179.647 Base-Backbone interact. energy: -0.443 local terms energy: -195.252925 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -528.179223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.179223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.875010 (E_RNA) where: Base-Base interactions energy: -343.618 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.193 local terms energy: -187.064308 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -545.284463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611214 (E_RNA) where: Base-Base interactions energy: -354.567 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.217 local terms energy: -192.827593 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -364.920797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.920797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.917834 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.690 local terms energy: -159.353523 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -351.336356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.336356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.340350 (E_RNA) where: Base-Base interactions energy: -221.979 where: short stacking energy: -108.793 Base-Backbone interact. energy: -2.264 local terms energy: -127.097413 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -252.943301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.943301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.079377 (E_RNA) where: Base-Base interactions energy: -134.110 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.623 local terms energy: -118.346172 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: 0.998 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: 240 Temperature: 0.900000 Total energy: -670.382710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.382710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.228421 (E_RNA) where: Base-Base interactions energy: -441.734 where: short stacking energy: -201.142 Base-Backbone interact. energy: -0.235 local terms energy: -231.259041 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 2.846 (S_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: 240 Temperature: 0.950000 Total energy: -642.447445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.447445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.314900 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -191.182 Base-Backbone interact. energy: -0.314 local terms energy: -221.284425 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 1.867 (S_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: 240 Temperature: 1.000000 Total energy: -622.230263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.230263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.404429 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -180.224 Base-Backbone interact. energy: -0.002 local terms energy: -210.532593 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -589.202447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430457 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.266 local terms energy: -197.945279 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 2.228 (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: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -602.235639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.304916 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -182.166 Base-Backbone interact. energy: 1.500 local terms energy: -201.464856 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -534.128822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.586559 (E_RNA) where: Base-Base interactions energy: -350.219 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.308 local terms energy: -186.059644 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -565.262676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.985800 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.423 local terms energy: -198.444422 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -389.688698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.688698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.773851 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.661 local terms energy: -153.955021 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -22.398 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -364.726023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.726023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818469 (E_RNA) where: Base-Base interactions energy: -231.434 where: short stacking energy: -97.614 Base-Backbone interact. energy: -1.201 local terms energy: -132.183045 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -13.946 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: 240 Temperature: 1.350000 Total energy: -272.168815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.168815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.611093 (E_RNA) where: Base-Base interactions energy: -139.666 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.668 local terms energy: -132.277312 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -667.262328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.262328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.918158 (E_RNA) where: Base-Base interactions energy: -450.592 where: short stacking energy: -198.753 Base-Backbone interact. energy: -0.541 local terms energy: -218.785427 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -621.513422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.513422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.644713 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -178.865 Base-Backbone interact. energy: -1.068 local terms energy: -222.462336 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 3.131 (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: 241 Temperature: 1.000000 Total energy: -618.121451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.121451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.980829 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -187.032 Base-Backbone interact. energy: -0.557 local terms energy: -215.338891 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -603.193588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.270891 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.907 local terms energy: -204.773982 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -590.142420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176572 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -186.082 Base-Backbone interact. energy: 2.422 local terms energy: -183.873863 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 3.034 (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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -512.421540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.421540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211709 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.538 local terms energy: -177.421314 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 2.790 (S_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: 241 Temperature: 1.200000 Total energy: -503.862474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.862474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369202 (E_RNA) where: Base-Base interactions energy: -325.757 where: short stacking energy: -153.686 Base-Backbone interact. energy: 0.799 local terms energy: -180.411073 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -366.539483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.539483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.665879 (E_RNA) where: Base-Base interactions energy: -232.214 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.479 local terms energy: -133.972599 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -21.682 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: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -340.286588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.286588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.750631 (E_RNA) where: Base-Base interactions energy: -213.325 where: short stacking energy: -89.879 Base-Backbone interact. energy: -0.838 local terms energy: -127.588104 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 1.464 (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: 241 Temperature: 1.350000 Total energy: -267.390828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.608712 (E_RNA) where: Base-Base interactions energy: -139.813 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.744 local terms energy: -127.051135 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -8.199 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: 242 Temperature: 0.900000 Total energy: -650.530408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.530408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.271614 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -188.935 Base-Backbone interact. energy: -0.828 local terms energy: -217.527845 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 2.741 (S_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: 242 Temperature: 0.950000 Total energy: -615.878803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.878803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.010673 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -177.167 Base-Backbone interact. energy: 0.029 local terms energy: -214.463314 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 3.132 (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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -612.732805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.732805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.814920 (E_RNA) where: Base-Base interactions energy: -405.059 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.386 local terms energy: -209.370493 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 2.082 (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: 242 Temperature: 1.050000 Total energy: -597.669666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.669666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.125812 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -185.784 Base-Backbone interact. energy: -0.224 local terms energy: -204.803604 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -604.778743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480968 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -184.200 Base-Backbone interact. energy: -0.610 local terms energy: -198.229891 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -55.388 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -512.402110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.402110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.569539 (E_RNA) where: Base-Base interactions energy: -327.328 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.454 local terms energy: -186.787595 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -544.830687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.830687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.837078 (E_RNA) where: Base-Base interactions energy: -363.588 where: short stacking energy: -153.669 Base-Backbone interact. energy: -0.128 local terms energy: -184.121613 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -351.688051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.821176 (E_RNA) where: Base-Base interactions energy: -215.229 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.382 local terms energy: -136.210323 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -2.938 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -334.170739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.170739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.845856 (E_RNA) where: Base-Base interactions energy: -202.157 where: short stacking energy: -92.946 Base-Backbone interact. energy: 0.231 local terms energy: -133.920218 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. 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: -272.267444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.267444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.243690 (E_RNA) where: Base-Base interactions energy: -126.084 where: short stacking energy: -57.544 Base-Backbone interact. energy: -1.286 local terms energy: -145.873934 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -661.198363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.198363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.128833 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -196.076 Base-Backbone interact. energy: -0.997 local terms energy: -227.408150 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: 1.930 (S_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: 243 Temperature: 0.950000 Total energy: -643.544583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.544583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.130026 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -191.127 Base-Backbone interact. energy: -0.161 local terms energy: -231.901661 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -632.517100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.517100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.476217 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -197.540 Base-Backbone interact. energy: -0.122 local terms energy: -218.713689 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -599.404816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.119625 (E_RNA) where: Base-Base interactions energy: -397.550 where: short stacking energy: -184.241 Base-Backbone interact. energy: -0.097 local terms energy: -203.472872 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -61.642 Dist. restrs. and SS energy: 1.715 (S_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: 243 Temperature: 1.100000 Total energy: -594.798151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.210495 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.192 local terms energy: -203.747516 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 2.412 (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: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -549.860234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.860234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402529 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -168.931 Base-Backbone interact. energy: 0.886 local terms energy: -195.967307 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -548.007210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944370 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.274 local terms energy: -191.297746 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 1.937 (S_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: 243 Temperature: 1.250000 Total energy: -384.148007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.148007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.469973 (E_RNA) where: Base-Base interactions energy: -218.912 where: short stacking energy: -115.546 Base-Backbone interact. energy: -1.314 local terms energy: -165.244792 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -293.659879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.659879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.399630 (E_RNA) where: Base-Base interactions energy: -158.359 where: short stacking energy: -84.542 Base-Backbone interact. energy: -1.181 local terms energy: -135.859665 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. 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: -252.328613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.328613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610892 (E_RNA) where: Base-Base interactions energy: -146.634 where: short stacking energy: -64.181 Base-Backbone interact. energy: 1.362 local terms energy: -109.338754 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -640.866258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.866258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.157469 (E_RNA) where: Base-Base interactions energy: -432.384 where: short stacking energy: -183.719 Base-Backbone interact. energy: -1.121 local terms energy: -208.652229 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -633.358478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.358478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.964624 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -197.974 Base-Backbone interact. energy: -0.756 local terms energy: -206.419712 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -67.317 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -624.671806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.671806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.712344 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -182.659 Base-Backbone interact. energy: -0.434 local terms energy: -215.949161 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -608.432396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.010071 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -183.136 Base-Backbone interact. energy: -0.039 local terms energy: -204.086489 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 1.578 (S_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: 244 Temperature: 1.100000 Total energy: -599.990884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442160 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.486 local terms energy: -201.957743 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -523.491761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.314606 (E_RNA) where: Base-Base interactions energy: -348.925 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.537 local terms energy: -176.853066 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -530.176241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.176241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253355 (E_RNA) where: Base-Base interactions energy: -340.435 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.121 local terms energy: -191.697451 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -367.791762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.791762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.996333 (E_RNA) where: Base-Base interactions energy: -215.788 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.505 local terms energy: -152.703903 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -306.304239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.304239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.538706 (E_RNA) where: Base-Base interactions energy: -188.274 where: short stacking energy: -92.877 Base-Backbone interact. energy: -2.170 local terms energy: -116.094798 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -309.658380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.658380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.956905 (E_RNA) where: Base-Base interactions energy: -199.348 where: short stacking energy: -84.886 Base-Backbone interact. energy: 1.101 local terms energy: -111.709946 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -652.393112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.393112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.052086 (E_RNA) where: Base-Base interactions energy: -420.142 where: short stacking energy: -187.179 Base-Backbone interact. energy: -0.012 local terms energy: -233.898075 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -647.502087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.502087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.412263 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -194.284 Base-Backbone interact. energy: -0.137 local terms energy: -219.408737 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -628.074449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.074449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.884843 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -190.101 Base-Backbone interact. energy: 0.241 local terms energy: -212.962242 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 1.810 (S_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: -611.705956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.705956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.333028 (E_RNA) where: Base-Base interactions energy: -404.495 where: short stacking energy: -188.853 Base-Backbone interact. energy: -0.118 local terms energy: -208.720129 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -592.536991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.536991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.182321 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -185.104 Base-Backbone interact. energy: -0.105 local terms energy: -194.375933 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -547.994003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.994003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084694 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.040 local terms energy: -195.408365 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 3.091 (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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -523.635172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.635172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900145 (E_RNA) where: Base-Base interactions energy: -344.871 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.123 local terms energy: -183.906744 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -55.977 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -298.674449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.674449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.143339 (E_RNA) where: Base-Base interactions energy: -156.798 where: short stacking energy: -72.803 Base-Backbone interact. energy: -0.272 local terms energy: -148.073401 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -338.695353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.695353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.478441 (E_RNA) where: Base-Base interactions energy: -204.432 where: short stacking energy: -92.335 Base-Backbone interact. energy: -0.863 local terms energy: -135.183774 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -275.719857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.719857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.926101 (E_RNA) where: Base-Base interactions energy: -147.615 where: short stacking energy: -69.203 Base-Backbone interact. energy: -1.194 local terms energy: -127.116862 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -7.908 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -652.938090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.938090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.007125 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -182.786 Base-Backbone interact. energy: -0.860 local terms energy: -218.741973 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -625.833084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.833084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.087497 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -196.118 Base-Backbone interact. energy: -0.524 local terms energy: -208.543747 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -626.191698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.191698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.878132 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -187.128 Base-Backbone interact. energy: 0.927 local terms energy: -210.253191 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 1.686 (S_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: 246 Temperature: 1.050000 Total energy: -601.771895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.771895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637261 (E_RNA) where: Base-Base interactions energy: -387.008 where: short stacking energy: -189.733 Base-Backbone interact. energy: 0.486 local terms energy: -216.114920 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -584.286379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370918 (E_RNA) where: Base-Base interactions energy: -382.484 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.531 local terms energy: -204.356364 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -37.584 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 3.085 (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: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -518.439991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.439991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.544462 (E_RNA) where: Base-Base interactions energy: -344.327 where: short stacking energy: -146.940 Base-Backbone interact. energy: -0.229 local terms energy: -174.988247 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -522.698723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.698723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581945 (E_RNA) where: Base-Base interactions energy: -357.705 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.821 local terms energy: -169.055935 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -312.575495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.575495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.897492 (E_RNA) where: Base-Base interactions energy: -183.981 where: short stacking energy: -90.480 Base-Backbone interact. energy: -2.138 local terms energy: -126.778589 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -337.228206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.228206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.954047 (E_RNA) where: Base-Base interactions energy: -187.192 where: short stacking energy: -91.428 Base-Backbone interact. energy: 0.322 local terms energy: -152.084675 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -302.786957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.786957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.855731 (E_RNA) where: Base-Base interactions energy: -182.298 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.643 local terms energy: -119.915001 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -13.023 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -663.212342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.212342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.640604 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -194.023 Base-Backbone interact. energy: -0.089 local terms energy: -218.336663 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -644.194890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.194890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.863507 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -198.839 Base-Backbone interact. energy: -0.587 local terms energy: -227.318426 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 2.669 (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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -615.670927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.670927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.462473 (E_RNA) where: Base-Base interactions energy: -412.950 where: short stacking energy: -195.696 Base-Backbone interact. energy: -0.456 local terms energy: -205.056371 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -596.638378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.638378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375507 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -176.423 Base-Backbone interact. energy: -0.066 local terms energy: -217.088122 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -61.624 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -592.783420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.150182 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.219 local terms energy: -192.427108 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -62.606 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -534.126294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147665 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.240 local terms energy: -184.236298 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 3.021 (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: 247 Temperature: 1.200000 Total energy: -484.109851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.109851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.783637 (E_RNA) where: Base-Base interactions energy: -317.365 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.833 local terms energy: -168.585608 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -320.939346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.939346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.670974 (E_RNA) where: Base-Base interactions energy: -185.071 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.029 local terms energy: -136.571037 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -323.392072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.392072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.463255 (E_RNA) where: Base-Base interactions energy: -199.738 where: short stacking energy: -86.628 Base-Backbone interact. energy: 2.883 local terms energy: -127.608017 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -11.858 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -287.791837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.791837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.986714 (E_RNA) where: Base-Base interactions energy: -152.352 where: short stacking energy: -69.403 Base-Backbone interact. energy: -0.972 local terms energy: -134.663030 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -9.350 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -654.644810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.644810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.744155 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -183.729 Base-Backbone interact. energy: -0.024 local terms energy: -215.920705 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 2.099 (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: 248 Temperature: 0.950000 Total energy: -637.187578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.187578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.131912 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -186.441 Base-Backbone interact. energy: -0.368 local terms energy: -221.709036 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: 1.944 (S_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: 248 Temperature: 1.000000 Total energy: -607.038063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.038063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.326086 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -183.829 Base-Backbone interact. energy: -0.634 local terms energy: -209.311464 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -594.473579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592114 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.526 local terms energy: -198.949048 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 2.119 (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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -600.206073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.281269 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.611 local terms energy: -206.436533 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 3.075 (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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -520.224185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.224185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.932271 (E_RNA) where: Base-Base interactions energy: -343.955 where: short stacking energy: -152.017 Base-Backbone interact. energy: 2.028 local terms energy: -181.005414 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 2.708 (S_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: 248 Temperature: 1.200000 Total energy: -449.938698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.938698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.637617 (E_RNA) where: Base-Base interactions energy: -281.905 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.386 local terms energy: -171.347058 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -329.575668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.575668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.690980 (E_RNA) where: Base-Base interactions energy: -207.881 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.572 local terms energy: -121.238159 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -11.961 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -363.243043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.243043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.557322 (E_RNA) where: Base-Base interactions energy: -226.722 where: short stacking energy: -97.770 Base-Backbone interact. energy: -1.581 local terms energy: -136.254604 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -294.616186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.616186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.388251 (E_RNA) where: Base-Base interactions energy: -175.140 where: short stacking energy: -75.864 Base-Backbone interact. energy: 0.459 local terms energy: -122.707246 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 2.772 (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: 249 Temperature: 0.900000 Total energy: -661.695512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.695512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.809600 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -203.579 Base-Backbone interact. energy: -0.002 local terms energy: -233.612501 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -71.134 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -636.658032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.658032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.555520 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -193.242 Base-Backbone interact. energy: -0.051 local terms energy: -230.714115 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -606.572828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.572828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894671 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -175.238 Base-Backbone interact. energy: 1.404 local terms energy: -203.341816 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 1.322 (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: 249 Temperature: 1.050000 Total energy: -623.801300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.801300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.949421 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -175.991 Base-Backbone interact. energy: -1.789 local terms energy: -211.181060 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 3.148 (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: 249 Temperature: 1.100000 Total energy: -574.637245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942613 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.054 local terms energy: -197.135561 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -529.792775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.696076 (E_RNA) where: Base-Base interactions energy: -347.868 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.080 local terms energy: -182.747788 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.464 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: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -453.404798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.404798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808127 (E_RNA) where: Base-Base interactions energy: -310.382 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.711 local terms energy: -144.714856 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -371.260511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.260511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.457174 (E_RNA) where: Base-Base interactions energy: -225.589 where: short stacking energy: -99.259 Base-Backbone interact. energy: -0.808 local terms energy: -145.060405 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -284.688055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.688055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.811773 (E_RNA) where: Base-Base interactions energy: -169.535 where: short stacking energy: -74.611 Base-Backbone interact. energy: 0.160 local terms energy: -115.437092 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -9.404 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: 249 Temperature: 1.350000 Total energy: -280.849753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.849753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.531924 (E_RNA) where: Base-Base interactions energy: -162.598 where: short stacking energy: -73.744 Base-Backbone interact. energy: -1.745 local terms energy: -118.189275 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -656.101391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.101391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.749836 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -203.462 Base-Backbone interact. energy: -0.126 local terms energy: -228.754665 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -643.932020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.932020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.431081 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.074 local terms energy: -227.731616 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. 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: -625.755653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.755653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.941618 (E_RNA) where: Base-Base interactions energy: -419.926 where: short stacking energy: -184.609 Base-Backbone interact. energy: 1.043 local terms energy: -210.059243 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 3.186 (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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -593.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019717 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.170 local terms energy: -200.519867 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: 2.118 (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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -610.916411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.916411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.339461 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -183.154 Base-Backbone interact. energy: -0.815 local terms energy: -208.078308 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -530.118255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.118255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.028113 (E_RNA) where: Base-Base interactions energy: -355.428 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.313 local terms energy: -177.287374 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 2.910 (S_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: 250 Temperature: 1.200000 Total energy: -510.769955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.769955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.940480 (E_RNA) where: Base-Base interactions energy: -337.375 where: short stacking energy: -156.078 Base-Backbone interact. energy: 0.965 local terms energy: -176.530614 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 2.171 (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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -389.584675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818626 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -95.724 Base-Backbone interact. energy: -1.108 local terms energy: -153.281657 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -18.849 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: 250 Temperature: 1.300000 Total energy: -298.265055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.265055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.444559 (E_RNA) where: Base-Base interactions energy: -171.488 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.466 local terms energy: -126.490055 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -14.456 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -268.654461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.654461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.476469 (E_RNA) where: Base-Base interactions energy: -147.417 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.563 local terms energy: -123.496358 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -646.133670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.133670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.354638 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -197.641 Base-Backbone interact. energy: -0.195 local terms energy: -223.628367 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -642.397760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.397760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.116695 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -186.818 Base-Backbone interact. energy: -0.046 local terms energy: -210.303236 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: 1.719 (S_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: 251 Temperature: 1.000000 Total energy: -625.658839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.658839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.184182 (E_RNA) where: Base-Base interactions energy: -425.958 where: short stacking energy: -188.185 Base-Backbone interact. energy: -0.050 local terms energy: -202.176123 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -601.885918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.885918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117029 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -186.423 Base-Backbone interact. energy: -0.678 local terms energy: -206.711444 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 2.231 (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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -612.408033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.408033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.365335 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -198.034 Base-Backbone interact. energy: -0.077 local terms energy: -203.098989 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. 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: -554.671799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.671799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226719 (E_RNA) where: Base-Base interactions energy: -367.872 where: short stacking energy: -178.012 Base-Backbone interact. energy: -0.615 local terms energy: -188.740309 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -519.247135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.247135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845859 (E_RNA) where: Base-Base interactions energy: -350.355 where: short stacking energy: -156.677 Base-Backbone interact. energy: 0.332 local terms energy: -171.822922 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -310.281000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.281000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.430916 (E_RNA) where: Base-Base interactions energy: -174.781 where: short stacking energy: -88.210 Base-Backbone interact. energy: 0.198 local terms energy: -135.847693 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -13.404 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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -371.397491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.397491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.019221 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -109.401 Base-Backbone interact. energy: 4.378 local terms energy: -147.421183 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -24.708 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -263.465450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.465450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.502199 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -67.124 Base-Backbone interact. energy: -2.283 local terms energy: -107.615599 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -3.113 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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -646.599795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.599795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.594530 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -200.133 Base-Backbone interact. energy: -0.225 local terms energy: -220.356132 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -639.611041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.611041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.445184 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -188.847 Base-Backbone interact. energy: -1.821 local terms energy: -235.282083 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -626.264550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.264550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.289559 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -191.503 Base-Backbone interact. energy: -0.518 local terms energy: -217.083810 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -600.742209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.742209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.752845 (E_RNA) where: Base-Base interactions energy: -402.562 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.090 local terms energy: -200.101005 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -592.991668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553259 (E_RNA) where: Base-Base interactions energy: -385.993 where: short stacking energy: -182.203 Base-Backbone interact. energy: -0.397 local terms energy: -211.162783 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 4.562 (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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -567.823642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.823642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879228 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.799 local terms energy: -196.025532 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 3.056 (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: 252 Temperature: 1.200000 Total energy: -552.617960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.440555 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -177.142 Base-Backbone interact. energy: -0.934 local terms energy: -187.661317 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -286.558350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.558350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.015663 (E_RNA) where: Base-Base interactions energy: -159.344 where: short stacking energy: -63.464 Base-Backbone interact. energy: -1.889 local terms energy: -125.782425 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: 0.335 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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -394.237212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.237212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.289365 (E_RNA) where: Base-Base interactions energy: -237.611 where: short stacking energy: -99.685 Base-Backbone interact. energy: 0.295 local terms energy: -156.973555 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -20.655 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: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -264.478075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.478075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.616068 (E_RNA) where: Base-Base interactions energy: -140.156 where: short stacking energy: -63.780 Base-Backbone interact. energy: 1.947 local terms energy: -126.406636 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -0.809 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -633.966438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.966438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.698224 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -193.909 Base-Backbone interact. energy: -0.957 local terms energy: -210.772080 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: 2.732 (S_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: -638.460683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.460683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.172877 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -208.287 Base-Backbone interact. energy: -0.787 local terms energy: -219.145939 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -623.175077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.175077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.696704 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -201.318 Base-Backbone interact. energy: -0.409 local terms energy: -201.403335 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -623.844780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.844780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.007850 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -185.598 Base-Backbone interact. energy: -1.029 local terms energy: -202.386964 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 2.163 (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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -595.839833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.285455 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -186.592 Base-Backbone interact. energy: -0.674 local terms energy: -203.259073 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. 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: -562.198423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271004 (E_RNA) where: Base-Base interactions energy: -372.440 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.701 local terms energy: -192.130098 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 3.073 (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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -503.815373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.000183 (E_RNA) where: Base-Base interactions energy: -316.370 where: short stacking energy: -149.831 Base-Backbone interact. energy: -1.149 local terms energy: -189.481203 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -394.711484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.711484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.595235 (E_RNA) where: Base-Base interactions energy: -248.733 where: short stacking energy: -117.214 Base-Backbone interact. energy: -0.796 local terms energy: -147.066285 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -296.634319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.634319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.910268 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -79.950 Base-Backbone interact. energy: -0.316 local terms energy: -126.629530 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -12.033 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: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -272.904225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.904225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.057312 (E_RNA) where: Base-Base interactions energy: -157.808 where: short stacking energy: -78.686 Base-Backbone interact. energy: 0.831 local terms energy: -116.080890 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -7.306 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -622.654548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.654548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.805515 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -188.672 Base-Backbone interact. energy: -0.376 local terms energy: -204.255301 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 3.151 (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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -640.558245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.558245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.131129 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -201.622 Base-Backbone interact. energy: 1.372 local terms energy: -207.101143 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -64.306 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -610.941278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.941278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144589 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -188.340 Base-Backbone interact. energy: -1.024 local terms energy: -202.832945 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -598.963249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.963249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.225520 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -178.683 Base-Backbone interact. energy: 1.118 local terms energy: -199.695580 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -589.116075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.116075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467068 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -168.718 Base-Backbone interact. energy: 0.784 local terms energy: -193.709392 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: 2.351 (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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -573.363460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285060 (E_RNA) where: Base-Base interactions energy: -375.640 where: short stacking energy: -167.478 Base-Backbone interact. energy: 2.667 local terms energy: -202.312872 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 1.922 (S_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: 254 Temperature: 1.200000 Total energy: -504.354108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.354108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.086123 (E_RNA) where: Base-Base interactions energy: -326.220 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.339 local terms energy: -179.526828 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -411.072943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.072943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.130123 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.980 local terms energy: -153.574810 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -338.693111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.693111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.801804 (E_RNA) where: Base-Base interactions energy: -199.372 where: short stacking energy: -102.523 Base-Backbone interact. energy: -0.519 local terms energy: -140.910465 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 2.109 (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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -279.582931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.582931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.856856 (E_RNA) where: Base-Base interactions energy: -152.333 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.142 local terms energy: -127.381095 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: 1.780 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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -635.314204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.314204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.996309 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -178.807 Base-Backbone interact. energy: -0.253 local terms energy: -206.137225 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -629.984085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.984085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.511764 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -183.009 Base-Backbone interact. energy: -0.395 local terms energy: -208.137581 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -60.499 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -604.834762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.834762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.725203 (E_RNA) where: Base-Base interactions energy: -409.962 where: short stacking energy: -178.989 Base-Backbone interact. energy: -0.155 local terms energy: -196.607888 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -589.706824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.297863 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.864 local terms energy: -212.526484 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -559.142421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048039 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.002 local terms energy: -196.723603 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -592.045918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.045918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392478 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -177.048 Base-Backbone interact. energy: -0.192 local terms energy: -196.276938 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -499.534729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.534729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.192444 (E_RNA) where: Base-Base interactions energy: -335.444 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.719 local terms energy: -166.029574 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 2.658 (S_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: -407.055613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.055613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.879369 (E_RNA) where: Base-Base interactions energy: -256.220 where: short stacking energy: -120.591 Base-Backbone interact. energy: 1.448 local terms energy: -153.108021 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -318.091460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.091460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.843344 (E_RNA) where: Base-Base interactions energy: -187.175 where: short stacking energy: -77.582 Base-Backbone interact. energy: 0.585 local terms energy: -133.253277 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -269.495145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.495145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.594685 (E_RNA) where: Base-Base interactions energy: -159.131 where: short stacking energy: -68.068 Base-Backbone interact. energy: -0.325 local terms energy: -110.139247 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -6.135 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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -640.392855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.392855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.615374 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -179.694 Base-Backbone interact. energy: -0.407 local terms energy: -221.942566 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -630.087370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.087370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.502007 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -194.044 Base-Backbone interact. energy: -0.189 local terms energy: -210.498385 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -611.619474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.619474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.346149 (E_RNA) where: Base-Base interactions energy: -397.927 where: short stacking energy: -192.392 Base-Backbone interact. energy: -0.170 local terms energy: -215.250014 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -601.390672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772912 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -179.075 Base-Backbone interact. energy: -0.029 local terms energy: -204.580949 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -612.964600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.964600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.112084 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -183.675 Base-Backbone interact. energy: 0.289 local terms energy: -204.922921 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 3.147 (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: 256 Temperature: 1.150000 Total energy: -569.828596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467279 (E_RNA) where: Base-Base interactions energy: -386.676 where: short stacking energy: -168.320 Base-Backbone interact. energy: 2.501 local terms energy: -188.292600 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -54.146 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -534.021389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.021389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137285 (E_RNA) where: Base-Base interactions energy: -355.763 where: short stacking energy: -173.896 Base-Backbone interact. energy: -1.045 local terms energy: -179.329674 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 2.116 (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: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -413.037406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.037406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.037406 (E_RNA) where: Base-Base interactions energy: -274.172 where: short stacking energy: -91.813 Base-Backbone interact. energy: -0.206 local terms energy: -138.659722 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -16.598 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: 256 Temperature: 1.300000 Total energy: -322.432701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.432701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.771923 (E_RNA) where: Base-Base interactions energy: -187.627 where: short stacking energy: -81.401 Base-Backbone interact. energy: 0.193 local terms energy: -137.338727 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 2.339 (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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -266.692222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.692222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.807850 (E_RNA) where: Base-Base interactions energy: -156.363 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.259 local terms energy: -110.186582 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -5.277 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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -650.413204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.413204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.053906 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -190.521 Base-Backbone interact. energy: -0.298 local terms energy: -224.897761 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -621.778828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.778828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.856521 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -181.587 Base-Backbone interact. energy: -0.033 local terms energy: -218.462534 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -59.670 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -622.312984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.312984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.443616 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -183.701 Base-Backbone interact. energy: -0.019 local terms energy: -207.579853 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 2.131 (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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -609.919969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.919969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903905 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -174.822 Base-Backbone interact. energy: -1.434 local terms energy: -204.888654 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. 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: -590.208223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510045 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -188.726 Base-Backbone interact. energy: -0.085 local terms energy: -187.440422 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -575.711987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111510 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.195 local terms energy: -199.155988 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -513.274233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.274233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.485623 (E_RNA) where: Base-Base interactions energy: -336.247 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.115 local terms energy: -179.123816 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: 2.211 (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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -397.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.796017 (E_RNA) where: Base-Base interactions energy: -239.975 where: short stacking energy: -106.770 Base-Backbone interact. energy: -0.291 local terms energy: -160.530196 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 3.041 (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: 257 Temperature: 1.300000 Total energy: -334.092113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.092113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.049345 (E_RNA) where: Base-Base interactions energy: -185.207 where: short stacking energy: -81.058 Base-Backbone interact. energy: -0.597 local terms energy: -150.245745 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -285.433546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.433546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.793732 (E_RNA) where: Base-Base interactions energy: -157.180 where: short stacking energy: -59.808 Base-Backbone interact. energy: -1.121 local terms energy: -127.492458 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -649.554700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.554700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.318539 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -202.449 Base-Backbone interact. energy: -0.086 local terms energy: -227.639219 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -620.466175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.466175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.806030 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -184.987 Base-Backbone interact. energy: -0.977 local terms energy: -205.177272 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 2.340 (S_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: 258 Temperature: 1.000000 Total energy: -627.405191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.405191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.155191 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -176.102 Base-Backbone interact. energy: -0.279 local terms energy: -206.941482 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -61.985 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -616.010879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.010879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.347652 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -194.638 Base-Backbone interact. energy: 1.439 local terms energy: -211.874644 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 2.337 (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: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -607.944294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.757963 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -180.683 Base-Backbone interact. energy: -0.597 local terms energy: -198.960083 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 2.814 (S_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: 258 Temperature: 1.150000 Total energy: -571.144997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.144997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029669 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -178.053 Base-Backbone interact. energy: -0.435 local terms energy: -184.838736 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 1.885 (S_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: 258 Temperature: 1.200000 Total energy: -509.788520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.788520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.464369 (E_RNA) where: Base-Base interactions energy: -342.114 where: short stacking energy: -172.550 Base-Backbone interact. energy: 0.306 local terms energy: -170.656736 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -416.369567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.369567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.959865 (E_RNA) where: Base-Base interactions energy: -257.234 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.283 local terms energy: -159.442916 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -24.275 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: 258 Temperature: 1.300000 Total energy: -336.866954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.866954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.601725 (E_RNA) where: Base-Base interactions energy: -206.943 where: short stacking energy: -95.996 Base-Backbone interact. energy: 1.156 local terms energy: -132.815261 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -271.723277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.723277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.848043 (E_RNA) where: Base-Base interactions energy: -152.214 where: short stacking energy: -81.149 Base-Backbone interact. energy: 5.513 local terms energy: -125.146999 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -657.000419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.000419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.223658 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -204.032 Base-Backbone interact. energy: -0.006 local terms energy: -232.421632 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -636.866567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.866567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.494769 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -194.993 Base-Backbone interact. energy: -0.333 local terms energy: -231.207926 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: 1.628 (S_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: 259 Temperature: 1.000000 Total energy: -618.221453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.221453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.105673 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -182.876 Base-Backbone interact. energy: -0.394 local terms energy: -215.160034 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -599.036971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.649587 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -175.041 Base-Backbone interact. energy: 0.854 local terms energy: -196.927506 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -590.443535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753272 (E_RNA) where: Base-Base interactions energy: -387.546 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.340 local terms energy: -204.868025 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 2.310 (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: 259 Temperature: 1.150000 Total energy: -523.323702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456942 (E_RNA) where: Base-Base interactions energy: -342.925 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.213 local terms energy: -182.319082 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -513.480172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.480172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.024171 (E_RNA) where: Base-Base interactions energy: -341.414 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.283 local terms energy: -174.326696 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -453.828355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.828355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.021142 (E_RNA) where: Base-Base interactions energy: -299.263 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.708 local terms energy: -154.050281 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -28.882 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -310.187619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.187619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.477959 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -84.459 Base-Backbone interact. energy: -0.383 local terms energy: -128.277388 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 1.290 (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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -294.402153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.402153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.572179 (E_RNA) where: Base-Base interactions energy: -167.023 where: short stacking energy: -76.652 Base-Backbone interact. energy: 2.823 local terms energy: -130.371528 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -654.257153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.257153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.689339 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -196.212 Base-Backbone interact. energy: -0.657 local terms energy: -226.811442 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -631.039518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.039518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.644255 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -188.998 Base-Backbone interact. energy: 0.097 local terms energy: -222.365903 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -62.957 Dist. restrs. and SS energy: 2.605 (S_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: 260 Temperature: 1.000000 Total energy: -609.842606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.842606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.062223 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -187.692 Base-Backbone interact. energy: -0.078 local terms energy: -207.078658 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 2.220 (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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -604.006278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247804 (E_RNA) where: Base-Base interactions energy: -404.508 where: short stacking energy: -181.920 Base-Backbone interact. energy: -0.202 local terms energy: -201.537792 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -592.053896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.053896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.373743 (E_RNA) where: Base-Base interactions energy: -391.334 where: short stacking energy: -186.045 Base-Backbone interact. energy: -0.014 local terms energy: -203.025033 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 2.320 (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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -537.477930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.477930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022192 (E_RNA) where: Base-Base interactions energy: -344.176 where: short stacking energy: -162.813 Base-Backbone interact. energy: 0.106 local terms energy: -195.952460 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 2.544 (S_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: 260 Temperature: 1.200000 Total energy: -522.087025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.087025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.085850 (E_RNA) where: Base-Base interactions energy: -329.983 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.260 local terms energy: -193.842534 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 1.999 (S_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: 260 Temperature: 1.250000 Total energy: -430.664985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.664985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.840007 (E_RNA) where: Base-Base interactions energy: -281.517 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.129 local terms energy: -149.193975 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -31.156 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: 260 Temperature: 1.300000 Total energy: -310.884640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.884640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.161544 (E_RNA) where: Base-Base interactions energy: -200.086 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.617 local terms energy: -111.458670 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -12.319 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -220.523177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.372796 (E_RNA) where: Base-Base interactions energy: -118.146 where: short stacking energy: -55.385 Base-Backbone interact. energy: -1.060 local terms energy: -104.166904 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -661.870939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.870939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.835897 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -193.569 Base-Backbone interact. energy: 0.234 local terms energy: -219.062570 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 1.965 (S_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: -640.770056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.770056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.685538 (E_RNA) where: Base-Base interactions energy: -422.515 where: short stacking energy: -184.740 Base-Backbone interact. energy: -0.095 local terms energy: -220.075402 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 1.915 (S_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: 261 Temperature: 1.000000 Total energy: -630.262862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.262862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.649776 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -190.182 Base-Backbone interact. energy: -0.020 local terms energy: -222.307324 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -68.108 Dist. restrs. and SS energy: 1.387 (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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -588.660846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457432 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.112 local terms energy: -200.226344 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 1.797 (S_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: 261 Temperature: 1.100000 Total energy: -589.476338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061739 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -183.289 Base-Backbone interact. energy: -0.202 local terms energy: -187.776962 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: 1.585 (S_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: 261 Temperature: 1.150000 Total energy: -536.369980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.369980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560632 (E_RNA) where: Base-Base interactions energy: -344.757 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.173 local terms energy: -193.630576 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -518.832608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.832608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.291141 (E_RNA) where: Base-Base interactions energy: -339.411 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.011 local terms energy: -181.868882 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -393.784763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.784763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.988376 (E_RNA) where: Base-Base interactions energy: -237.236 where: short stacking energy: -104.735 Base-Backbone interact. energy: 0.327 local terms energy: -157.078984 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -327.195580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.195580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.277372 (E_RNA) where: Base-Base interactions energy: -201.607 where: short stacking energy: -85.642 Base-Backbone interact. energy: 3.158 local terms energy: -130.828639 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -262.143844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.143844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.145472 (E_RNA) where: Base-Base interactions energy: -146.620 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.521 local terms energy: -115.004201 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -9.483 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -639.112293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.112293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.827418 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -199.955 Base-Backbone interact. energy: -0.018 local terms energy: -223.991192 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -66.264 Dist. restrs. and SS energy: 1.715 (S_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: -641.287450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.287450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.181147 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -200.502 Base-Backbone interact. energy: -1.353 local terms energy: -215.851644 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 2.894 (S_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: 262 Temperature: 1.000000 Total energy: -638.087287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.477431 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -184.108 Base-Backbone interact. energy: -1.901 local terms energy: -225.619391 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -600.304341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.382758 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -189.166 Base-Backbone interact. energy: -1.518 local terms energy: -215.459016 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -597.007003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.776997 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.244 local terms energy: -205.522035 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -531.231746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.993692 (E_RNA) where: Base-Base interactions energy: -336.174 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.232 local terms energy: -197.587750 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -498.199581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.199581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.621947 (E_RNA) where: Base-Base interactions energy: -346.762 where: short stacking energy: -154.832 Base-Backbone interact. energy: -1.134 local terms energy: -151.725746 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -388.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.823278 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -101.458 Base-Backbone interact. energy: -0.384 local terms energy: -152.880542 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -20.455 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -280.822660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.822660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.217257 (E_RNA) where: Base-Base interactions energy: -149.796 where: short stacking energy: -74.654 Base-Backbone interact. energy: 1.319 local terms energy: -132.740799 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -279.953125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.953125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.550528 (E_RNA) where: Base-Base interactions energy: -160.048 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.488 local terms energy: -120.014678 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -650.647751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.647751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.072905 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -195.909 Base-Backbone interact. energy: -0.687 local terms energy: -216.415135 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -62.231 Dist. restrs. and SS energy: 2.425 (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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -634.103431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.103431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.268788 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -191.330 Base-Backbone interact. energy: -0.724 local terms energy: -204.504844 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -606.621894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.621894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.000359 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.231 local terms energy: -205.786948 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -605.059734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.101604 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -182.543 Base-Backbone interact. energy: -0.539 local terms energy: -211.364305 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -550.031766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.031766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.532994 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.788 local terms energy: -197.283634 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 2.501 (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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -521.307522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.307522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.579867 (E_RNA) where: Base-Base interactions energy: -355.923 where: short stacking energy: -162.880 Base-Backbone interact. energy: -1.117 local terms energy: -166.539729 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -525.530227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.530227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756929 (E_RNA) where: Base-Base interactions energy: -339.178 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.074 local terms energy: -188.504903 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -414.185469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.185469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.666363 (E_RNA) where: Base-Base interactions energy: -261.645 where: short stacking energy: -120.079 Base-Backbone interact. energy: 0.324 local terms energy: -153.345629 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -22.434 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -289.602310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.602310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.451769 (E_RNA) where: Base-Base interactions energy: -173.249 where: short stacking energy: -72.496 Base-Backbone interact. energy: 0.770 local terms energy: -117.972637 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -303.265321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.265321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.385697 (E_RNA) where: Base-Base interactions energy: -172.010 where: short stacking energy: -70.879 Base-Backbone interact. energy: 1.179 local terms energy: -133.554771 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -653.736828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.736828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.018849 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -190.600 Base-Backbone interact. energy: 2.307 local terms energy: -218.026608 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -636.918385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.918385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.422488 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -190.933 Base-Backbone interact. energy: -0.865 local terms energy: -216.158223 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -605.218021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.218021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.293959 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.711 local terms energy: -197.906749 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -54.217 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: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.015341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934879 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.034 local terms energy: -199.637798 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -573.961229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.961229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475213 (E_RNA) where: Base-Base interactions energy: -373.523 where: short stacking energy: -177.481 Base-Backbone interact. energy: 0.294 local terms energy: -203.245787 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -59.337 Dist. restrs. and SS energy: 2.514 (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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -505.216710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.216710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135728 (E_RNA) where: Base-Base interactions energy: -328.669 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.947 local terms energy: -178.519936 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 2.919 (S_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: 264 Temperature: 1.200000 Total energy: -437.338781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.338781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.587963 (E_RNA) where: Base-Base interactions energy: -273.191 where: short stacking energy: -117.556 Base-Backbone interact. energy: -0.493 local terms energy: -163.904541 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -23.350 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -504.050736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.050736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.489447 (E_RNA) where: Base-Base interactions energy: -325.407 where: short stacking energy: -161.542 Base-Backbone interact. energy: 2.564 local terms energy: -184.646534 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 3.439 (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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -344.871503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.871503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.797781 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -86.138 Base-Backbone interact. energy: -1.577 local terms energy: -135.878732 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -286.357889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.357889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.697141 (E_RNA) where: Base-Base interactions energy: -161.293 where: short stacking energy: -66.900 Base-Backbone interact. energy: -0.227 local terms energy: -125.176432 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -7.634 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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -647.275554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.275554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.225149 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -188.764 Base-Backbone interact. energy: -0.432 local terms energy: -212.557658 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 1.950 (S_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: 265 Temperature: 0.950000 Total energy: -640.796932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.796932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.814648 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -209.076 Base-Backbone interact. energy: -1.024 local terms energy: -220.841712 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 3.018 (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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -628.945001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.945001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.036554 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -185.938 Base-Backbone interact. energy: -0.359 local terms energy: -212.426463 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -60.870 Dist. restrs. and SS energy: 3.092 (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: 265 Temperature: 1.050000 Total energy: -611.938871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.938871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.854378 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -178.638 Base-Backbone interact. energy: -0.187 local terms energy: -200.549687 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -573.716754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.716754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410936 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.446 local terms energy: -183.681282 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 1.694 (S_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: 265 Temperature: 1.150000 Total energy: -514.959777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.959777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278901 (E_RNA) where: Base-Base interactions energy: -323.095 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.320 local terms energy: -193.863581 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -488.181674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.181674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.234731 (E_RNA) where: Base-Base interactions energy: -318.067 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.443 local terms energy: -169.724752 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -487.408007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.838177 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.287 local terms energy: -162.727219 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -337.760317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.760317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.461677 (E_RNA) where: Base-Base interactions energy: -224.288 where: short stacking energy: -101.889 Base-Backbone interact. energy: -0.898 local terms energy: -115.275291 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 2.701 (S_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: 265 Temperature: 1.350000 Total energy: -303.201739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.201739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.503259 (E_RNA) where: Base-Base interactions energy: -188.354 where: short stacking energy: -97.075 Base-Backbone interact. energy: 1.314 local terms energy: -116.463375 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -17.168 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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -639.952238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.952238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.525137 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -190.395 Base-Backbone interact. energy: -0.841 local terms energy: -212.155572 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -651.383590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.383590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.423517 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -200.771 Base-Backbone interact. energy: 0.352 local terms energy: -228.554107 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 2.040 (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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -625.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.395276 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.966 local terms energy: -207.037990 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -626.258456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.258456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.883844 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -187.789 Base-Backbone interact. energy: 0.817 local terms energy: -210.273022 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -550.344759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.344759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.082886 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.473 local terms energy: -181.765801 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -582.721067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.721067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181066 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -164.708 Base-Backbone interact. energy: 0.115 local terms energy: -201.281030 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -505.453355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.453355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.416047 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.183 local terms energy: -172.346835 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -423.438475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.438475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.870063 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.594 local terms energy: -158.164893 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -307.502298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.502298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.030634 (E_RNA) where: Base-Base interactions energy: -178.777 where: short stacking energy: -80.334 Base-Backbone interact. energy: -1.718 local terms energy: -129.535508 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -296.586728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.586728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.630907 (E_RNA) where: Base-Base interactions energy: -175.135 where: short stacking energy: -80.901 Base-Backbone interact. energy: -1.067 local terms energy: -122.429449 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 2.044 (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: 267 Temperature: 0.900000 Total energy: -633.516907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.516907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.599109 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -202.719 Base-Backbone interact. energy: -0.268 local terms energy: -211.422689 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -629.786345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.786345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.612557 (E_RNA) where: Base-Base interactions energy: -427.335 where: short stacking energy: -180.943 Base-Backbone interact. energy: -0.679 local terms energy: -204.598110 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -632.667689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.667689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.698791 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -188.706 Base-Backbone interact. energy: -0.016 local terms energy: -205.272457 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 2.031 (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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -610.922015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.922015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.655174 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.241 local terms energy: -216.929051 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. 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: -556.021466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.021466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686186 (E_RNA) where: Base-Base interactions energy: -367.637 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.639 local terms energy: -189.409434 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -575.862146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.994272 (E_RNA) where: Base-Base interactions energy: -378.620 where: short stacking energy: -180.378 Base-Backbone interact. energy: -0.400 local terms energy: -197.974972 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -520.581748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874492 (E_RNA) where: Base-Base interactions energy: -358.171 where: short stacking energy: -158.621 Base-Backbone interact. energy: 0.507 local terms energy: -168.209806 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -409.666257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.974567 (E_RNA) where: Base-Base interactions energy: -255.310 where: short stacking energy: -126.077 Base-Backbone interact. energy: -0.399 local terms energy: -154.265339 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -309.338223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.338223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.796080 (E_RNA) where: Base-Base interactions energy: -187.138 where: short stacking energy: -82.553 Base-Backbone interact. energy: 1.354 local terms energy: -130.011890 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -307.667510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.667510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.297299 (E_RNA) where: Base-Base interactions energy: -178.138 where: short stacking energy: -69.274 Base-Backbone interact. energy: 0.750 local terms energy: -132.909154 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -647.281375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.281375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.388167 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -195.813 Base-Backbone interact. energy: -0.153 local terms energy: -210.298052 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 2.107 (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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -634.867355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.867355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.315694 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -186.947 Base-Backbone interact. energy: -0.794 local terms energy: -199.160083 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -616.937270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.937270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.099587 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -183.665 Base-Backbone interact. energy: -1.708 local terms energy: -198.942181 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -62.666 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -603.467092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.912751 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.598 local terms energy: -220.192188 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -62.969 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -575.397691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.536514 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -170.232 Base-Backbone interact. energy: 1.061 local terms energy: -199.716696 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 2.139 (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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -552.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.679936 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.481 local terms energy: -194.576792 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -490.691616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.691616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.191097 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -147.289 Base-Backbone interact. energy: -2.001 local terms energy: -177.924334 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -399.290670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.290670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.847700 (E_RNA) where: Base-Base interactions energy: -249.331 where: short stacking energy: -106.847 Base-Backbone interact. energy: 0.177 local terms energy: -150.693620 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -20.277 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: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -299.448760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.448760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457368 (E_RNA) where: Base-Base interactions energy: -172.847 where: short stacking energy: -77.130 Base-Backbone interact. energy: -2.315 local terms energy: -125.295181 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -300.048216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.048216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.359932 (E_RNA) where: Base-Base interactions energy: -176.939 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.408 local terms energy: -124.012738 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -642.374912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.374912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.094550 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -192.293 Base-Backbone interact. energy: -0.384 local terms energy: -214.368664 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 2.720 (S_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: 269 Temperature: 0.950000 Total energy: -645.775474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.775474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.549040 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -189.968 Base-Backbone interact. energy: 0.675 local terms energy: -224.534791 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 2.774 (S_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: 269 Temperature: 1.000000 Total energy: -629.840016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.840016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.885872 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -203.441 Base-Backbone interact. energy: -0.193 local terms energy: -211.812140 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -58.130 Dist. restrs. and SS energy: 3.046 (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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -592.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034494 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -175.880 Base-Backbone interact. energy: 0.292 local terms energy: -202.637767 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -60.569 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: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -559.592107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.370035 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.062 local terms energy: -177.425248 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -581.198257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.198257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662418 (E_RNA) where: Base-Base interactions energy: -379.120 where: short stacking energy: -162.653 Base-Backbone interact. energy: -2.267 local terms energy: -202.274776 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -482.194000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.194000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.321390 (E_RNA) where: Base-Base interactions energy: -310.764 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.486 local terms energy: -172.070680 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -395.360335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.778790 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -105.485 Base-Backbone interact. energy: -1.227 local terms energy: -151.661252 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -304.605034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.605034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.823846 (E_RNA) where: Base-Base interactions energy: -173.875 where: short stacking energy: -81.968 Base-Backbone interact. energy: 1.051 local terms energy: -134.999635 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -268.473749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.473749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.542027 (E_RNA) where: Base-Base interactions energy: -144.936 where: short stacking energy: -71.855 Base-Backbone interact. energy: -1.658 local terms energy: -121.947848 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -6.354 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: 270 Temperature: 0.900000 Total energy: -651.352613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.352613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.583660 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -201.143 Base-Backbone interact. energy: -0.379 local terms energy: -227.345674 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -66.025 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -631.491270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.491270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.665265 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -180.580 Base-Backbone interact. energy: 0.496 local terms energy: -213.544100 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 2.174 (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: 270 Temperature: 1.000000 Total energy: -630.910273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.910273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.667745 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -198.549 Base-Backbone interact. energy: -0.662 local terms energy: -214.399088 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -599.092227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240485 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.266 local terms energy: -202.913326 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -55.728 Dist. restrs. and SS energy: 2.148 (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: 270 Temperature: 1.100000 Total energy: -563.588734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.553189 (E_RNA) where: Base-Base interactions energy: -370.199 where: short stacking energy: -170.046 Base-Backbone interact. energy: 0.658 local terms energy: -196.012334 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 1.964 (S_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: -569.208149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415990 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.541 local terms energy: -192.401834 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 2.208 (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: 270 Temperature: 1.200000 Total energy: -495.786360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.786360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.350751 (E_RNA) where: Base-Base interactions energy: -325.229 where: short stacking energy: -148.347 Base-Backbone interact. energy: 0.036 local terms energy: -173.157312 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 2.564 (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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -405.183699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.018965 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.192 local terms energy: -152.461478 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -307.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.320312 (E_RNA) where: Base-Base interactions energy: -194.988 where: short stacking energy: -82.084 Base-Backbone interact. energy: 1.009 local terms energy: -114.340910 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -279.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.684797 (E_RNA) where: Base-Base interactions energy: -165.769 where: short stacking energy: -73.808 Base-Backbone interact. energy: -1.198 local terms energy: -117.717883 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 5.467 (S_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: -651.228536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.228536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.577205 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -189.594 Base-Backbone interact. energy: -1.226 local terms energy: -210.118702 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -62.711 Dist. restrs. and SS energy: 2.349 (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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -640.306027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.306027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.154362 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -181.740 Base-Backbone interact. energy: -0.909 local terms energy: -226.383842 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 2.848 (S_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: 271 Temperature: 1.000000 Total energy: -628.252794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.252794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.464752 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -193.786 Base-Backbone interact. energy: -0.390 local terms energy: -203.841248 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -60.244 Dist. restrs. and SS energy: 1.212 (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: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -597.036858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.036858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828249 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -186.743 Base-Backbone interact. energy: -0.053 local terms energy: -193.529458 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 2.791 (S_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: 271 Temperature: 1.100000 Total energy: -593.463765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755877 (E_RNA) where: Base-Base interactions energy: -394.126 where: short stacking energy: -176.993 Base-Backbone interact. energy: -0.841 local terms energy: -200.788148 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 2.292 (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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -587.438493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.438493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.371903 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.128 local terms energy: -206.003095 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -58.275 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -484.857559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.158406 (E_RNA) where: Base-Base interactions energy: -327.157 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.147 local terms energy: -159.853988 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -378.729215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.729215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.241536 (E_RNA) where: Base-Base interactions energy: -248.565 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.436 local terms energy: -130.241250 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -303.914264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.914264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.410506 (E_RNA) where: Base-Base interactions energy: -180.235 where: short stacking energy: -69.442 Base-Backbone interact. energy: -1.370 local terms energy: -122.805146 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -272.381089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.381089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.242213 (E_RNA) where: Base-Base interactions energy: -158.691 where: short stacking energy: -68.198 Base-Backbone interact. energy: -0.182 local terms energy: -119.370022 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -657.265615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.265615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.611365 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -203.151 Base-Backbone interact. energy: -0.133 local terms energy: -223.406938 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -643.500521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.500521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.174350 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -205.289 Base-Backbone interact. energy: -0.182 local terms energy: -214.358428 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 2.674 (S_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: 272 Temperature: 1.000000 Total energy: -599.680329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349029 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -189.136 Base-Backbone interact. energy: 0.818 local terms energy: -201.922689 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 2.669 (S_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: 272 Temperature: 1.050000 Total energy: -629.943162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.943162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.796122 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -202.542 Base-Backbone interact. energy: 0.561 local terms energy: -219.715862 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 2.853 (S_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: 272 Temperature: 1.100000 Total energy: -549.578568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.578568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.290618 (E_RNA) where: Base-Base interactions energy: -358.448 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.447 local terms energy: -192.395072 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -575.207292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674031 (E_RNA) where: Base-Base interactions energy: -385.207 where: short stacking energy: -179.455 Base-Backbone interact. energy: -0.272 local terms energy: -192.195498 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 2.467 (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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -481.094992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.094992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.653429 (E_RNA) where: Base-Base interactions energy: -304.926 where: short stacking energy: -134.583 Base-Backbone interact. energy: -0.431 local terms energy: -176.296223 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -42.915 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -416.884661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.884661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.790184 (E_RNA) where: Base-Base interactions energy: -249.222 where: short stacking energy: -113.916 Base-Backbone interact. energy: -0.920 local terms energy: -167.648017 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -270.306474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.306474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.659759 (E_RNA) where: Base-Base interactions energy: -146.259 where: short stacking energy: -64.347 Base-Backbone interact. energy: 1.160 local terms energy: -128.560760 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 3.353 (S_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: 272 Temperature: 1.350000 Total energy: -292.564303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.564303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.876599 (E_RNA) where: Base-Base interactions energy: -159.200 where: short stacking energy: -85.090 Base-Backbone interact. energy: 0.809 local terms energy: -134.485648 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -16.499 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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -655.836820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.836820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.354954 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -197.897 Base-Backbone interact. energy: -0.034 local terms energy: -231.401800 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: 2.518 (S_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: 273 Temperature: 0.950000 Total energy: -645.995729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.995729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.626112 (E_RNA) where: Base-Base interactions energy: -429.961 where: short stacking energy: -192.597 Base-Backbone interact. energy: -0.065 local terms energy: -217.600546 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -619.813127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.813127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.699736 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -189.338 Base-Backbone interact. energy: -0.030 local terms energy: -211.852777 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 1.887 (S_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: 273 Temperature: 1.050000 Total energy: -565.038937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850329 (E_RNA) where: Base-Base interactions energy: -373.190 where: short stacking energy: -178.892 Base-Backbone interact. energy: -0.262 local terms energy: -193.398236 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 1.811 (S_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: 273 Temperature: 1.100000 Total energy: -590.370184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.531325 (E_RNA) where: Base-Base interactions energy: -390.542 where: short stacking energy: -184.724 Base-Backbone interact. energy: 2.667 local terms energy: -204.655448 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 2.161 (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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -586.104589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.104589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035283 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.446 local terms energy: -192.607975 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 1.931 (S_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: 273 Temperature: 1.200000 Total energy: -496.633941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.633941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.911523 (E_RNA) where: Base-Base interactions energy: -312.029 where: short stacking energy: -140.191 Base-Backbone interact. energy: 0.217 local terms energy: -188.099157 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 3.278 (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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -365.174190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.174190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.019861 (E_RNA) where: Base-Base interactions energy: -230.325 where: short stacking energy: -100.487 Base-Backbone interact. energy: 0.890 local terms energy: -137.585164 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -258.965223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.922471 (E_RNA) where: Base-Base interactions energy: -132.559 where: short stacking energy: -70.176 Base-Backbone interact. energy: 2.349 local terms energy: -132.712208 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 3.957 (S_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: 273 Temperature: 1.350000 Total energy: -295.189495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.189495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.758703 (E_RNA) where: Base-Base interactions energy: -172.626 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.358 local terms energy: -122.774708 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -9.722 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -655.933984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.933984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.026392 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -208.269 Base-Backbone interact. energy: -0.482 local terms energy: -221.903709 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -638.402416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.402416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.758640 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -196.377 Base-Backbone interact. energy: -0.464 local terms energy: -220.326562 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 2.356 (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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -617.776438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.776438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.889751 (E_RNA) where: Base-Base interactions energy: -401.637 where: short stacking energy: -182.320 Base-Backbone interact. energy: -0.172 local terms energy: -218.081431 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 2.113 (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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -623.789845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.789845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.643039 (E_RNA) where: Base-Base interactions energy: -410.877 where: short stacking energy: -183.130 Base-Backbone interact. energy: -0.520 local terms energy: -214.246742 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. 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: -589.674122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.674122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690652 (E_RNA) where: Base-Base interactions energy: -383.507 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.237 local terms energy: -207.947075 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -547.507006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056678 (E_RNA) where: Base-Base interactions energy: -377.903 where: short stacking energy: -175.448 Base-Backbone interact. energy: 2.483 local terms energy: -174.637046 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -488.768996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.768996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.949912 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.682 local terms energy: -189.973769 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 3.181 (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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -398.059967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.361501 (E_RNA) where: Base-Base interactions energy: -244.271 where: short stacking energy: -104.680 Base-Backbone interact. energy: 0.809 local terms energy: -154.899530 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -311.463082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.757103 (E_RNA) where: Base-Base interactions energy: -178.026 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.495 local terms energy: -133.235840 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -268.327283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.327283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.065306 (E_RNA) where: Base-Base interactions energy: -139.597 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.929 local terms energy: -128.539092 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -652.752356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.752356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.595067 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -203.146 Base-Backbone interact. energy: -0.222 local terms energy: -217.318963 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: 1.843 (S_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: 275 Temperature: 0.950000 Total energy: -619.171565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.171565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.174941 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -178.159 Base-Backbone interact. energy: -0.609 local terms energy: -203.740219 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 3.003 (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: 275 Temperature: 1.000000 Total energy: -628.363625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.363625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.746610 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -196.459 Base-Backbone interact. energy: -0.097 local terms energy: -213.141245 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -602.761207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546832 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -184.108 Base-Backbone interact. energy: 1.832 local terms energy: -200.056307 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. 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: -564.808955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.808955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502347 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.295 local terms energy: -198.327490 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -55.953 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. 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: -564.418879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069608 (E_RNA) where: Base-Base interactions energy: -373.266 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.233 local terms energy: -194.570365 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 3.651 (S_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: 275 Temperature: 1.200000 Total energy: -512.878094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.416623 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -141.330 Base-Backbone interact. energy: -1.004 local terms energy: -196.235293 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 1.539 (S_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: 275 Temperature: 1.250000 Total energy: -377.274293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.274293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.559683 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -101.613 Base-Backbone interact. energy: -0.156 local terms energy: -160.786639 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 3.285 (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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -283.964302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.964302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.772759 (E_RNA) where: Base-Base interactions energy: -166.717 where: short stacking energy: -62.307 Base-Backbone interact. energy: 1.197 local terms energy: -119.252890 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -5.612 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -253.742267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.742267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.575845 (E_RNA) where: Base-Base interactions energy: -134.810 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.652 local terms energy: -123.113710 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 4.834 (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: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -643.311012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.311012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.717161 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -188.651 Base-Backbone interact. energy: -0.910 local terms energy: -206.969659 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -651.645965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.645965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.477923 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -200.838 Base-Backbone interact. energy: 0.281 local terms energy: -215.103149 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -626.625099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.625099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.044578 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -191.657 Base-Backbone interact. energy: -0.610 local terms energy: -217.788216 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -610.804672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.804672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.603551 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -168.475 Base-Backbone interact. energy: 1.511 local terms energy: -198.998008 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 2.799 (S_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: 276 Temperature: 1.100000 Total energy: -572.799850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580830 (E_RNA) where: Base-Base interactions energy: -377.341 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.178 local terms energy: -197.061236 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -553.012847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.013915 (E_RNA) where: Base-Base interactions energy: -362.120 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.902 local terms energy: -191.992440 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -507.209656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.209656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460933 (E_RNA) where: Base-Base interactions energy: -324.689 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.411 local terms energy: -184.360970 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 2.251 (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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -362.658370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.658370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.674359 (E_RNA) where: Base-Base interactions energy: -224.828 where: short stacking energy: -108.314 Base-Backbone interact. energy: -0.942 local terms energy: -140.903692 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 4.016 (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: 276 Temperature: 1.300000 Total energy: -306.186957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.186957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.967526 (E_RNA) where: Base-Base interactions energy: -175.250 where: short stacking energy: -89.004 Base-Backbone interact. energy: -0.667 local terms energy: -131.050748 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -283.485174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.689730 (E_RNA) where: Base-Base interactions energy: -155.602 where: short stacking energy: -69.111 Base-Backbone interact. energy: 1.780 local terms energy: -129.868093 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -632.306809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.306809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.103470 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -182.208 Base-Backbone interact. energy: -0.584 local terms energy: -212.766502 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 1.797 (S_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: 277 Temperature: 0.950000 Total energy: -659.275124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.275124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.572956 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -205.209 Base-Backbone interact. energy: -0.669 local terms energy: -215.855293 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -611.959985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.959985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.797942 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -178.655 Base-Backbone interact. energy: -0.111 local terms energy: -214.883402 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -600.358898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563580 (E_RNA) where: Base-Base interactions energy: -393.489 where: short stacking energy: -159.948 Base-Backbone interact. energy: -1.626 local terms energy: -207.447793 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 2.205 (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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -583.879349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.236962 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -188.921 Base-Backbone interact. energy: -0.501 local terms energy: -177.822876 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -532.094858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.094858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.260969 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.861 local terms energy: -184.183971 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 2.166 (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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -531.805303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.805303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385182 (E_RNA) where: Base-Base interactions energy: -338.594 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.478 local terms energy: -195.313361 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -393.563040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.563040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.611572 (E_RNA) where: Base-Base interactions energy: -243.144 where: short stacking energy: -106.646 Base-Backbone interact. energy: -2.145 local terms energy: -149.322516 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -299.172251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.172251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.583536 (E_RNA) where: Base-Base interactions energy: -179.061 where: short stacking energy: -77.881 Base-Backbone interact. energy: -1.421 local terms energy: -119.101701 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -287.646013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.646013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.147857 (E_RNA) where: Base-Base interactions energy: -161.915 where: short stacking energy: -71.266 Base-Backbone interact. energy: 0.694 local terms energy: -129.927688 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 3.502 (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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -648.052247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.052247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.480803 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -208.218 Base-Backbone interact. energy: -0.633 local terms energy: -228.516909 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -70.491 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -645.837895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.837895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.939480 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -192.745 Base-Backbone interact. energy: -0.695 local terms energy: -216.458678 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 2.102 (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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -624.111051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.111051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.174555 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.617 local terms energy: -211.573733 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -611.596557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.596557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.869903 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -179.437 Base-Backbone interact. energy: 0.248 local terms energy: -211.574398 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 3.273 (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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -577.374740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.374740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609625 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.359 local terms energy: -191.475668 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 2.235 (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: 278 Temperature: 1.150000 Total energy: -528.990780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.990780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.943873 (E_RNA) where: Base-Base interactions energy: -339.077 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.083 local terms energy: -191.783483 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -533.800385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.800385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.222728 (E_RNA) where: Base-Base interactions energy: -358.327 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.433 local terms energy: -176.462894 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -394.666562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.666562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.986947 (E_RNA) where: Base-Base interactions energy: -241.249 where: short stacking energy: -102.210 Base-Backbone interact. energy: -0.363 local terms energy: -153.375320 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -299.812029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.812029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.743839 (E_RNA) where: Base-Base interactions energy: -187.910 where: short stacking energy: -79.116 Base-Backbone interact. energy: 3.399 local terms energy: -122.232844 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -273.071679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.071679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.236455 (E_RNA) where: Base-Base interactions energy: -148.662 where: short stacking energy: -61.904 Base-Backbone interact. energy: -0.701 local terms energy: -123.873455 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: 2.185 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -639.887420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.887420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.331352 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -187.038 Base-Backbone interact. energy: -0.632 local terms energy: -217.250193 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -63.946 Dist. restrs. and SS energy: 2.444 (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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -629.535733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.535733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.149156 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -186.782 Base-Backbone interact. energy: -0.072 local terms energy: -208.985051 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -622.695668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.695668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.822531 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -189.027 Base-Backbone interact. energy: -0.869 local terms energy: -206.019928 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -56.265 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -611.909988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.009283 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.048 local terms energy: -203.267059 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -62.094 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -570.971493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185840 (E_RNA) where: Base-Base interactions energy: -376.585 where: short stacking energy: -184.647 Base-Backbone interact. energy: -0.086 local terms energy: -196.515044 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -53.704 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -526.196654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.196654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.134966 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.800 local terms energy: -174.009514 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 1.938 (S_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: 279 Temperature: 1.200000 Total energy: -508.543264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.543264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221585 (E_RNA) where: Base-Base interactions energy: -327.604 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.697 local terms energy: -181.920135 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -392.838374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.838374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.866707 (E_RNA) where: Base-Base interactions energy: -253.108 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.573 local terms energy: -139.185709 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -15.205 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -309.067704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.067704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.072073 (E_RNA) where: Base-Base interactions energy: -185.334 where: short stacking energy: -82.290 Base-Backbone interact. energy: 5.644 local terms energy: -132.381954 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -282.832976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.832976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.617505 (E_RNA) where: Base-Base interactions energy: -155.151 where: short stacking energy: -69.636 Base-Backbone interact. energy: 0.645 local terms energy: -129.111387 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -644.418161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.418161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.614109 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -182.127 Base-Backbone interact. energy: 0.078 local terms energy: -216.323353 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 5.196 (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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -642.889492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.889492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.268461 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -187.467 Base-Backbone interact. energy: -0.478 local terms energy: -212.877797 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -611.928690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.928690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.650235 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.007 local terms energy: -208.168853 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -599.640044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.640044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.329137 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -178.713 Base-Backbone interact. energy: -0.736 local terms energy: -197.804320 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 2.689 (S_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: 280 Temperature: 1.100000 Total energy: -583.303939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181684 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -175.731 Base-Backbone interact. energy: -0.529 local terms energy: -190.577303 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 1.878 (S_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: 280 Temperature: 1.150000 Total energy: -509.083275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.083275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.674152 (E_RNA) where: Base-Base interactions energy: -330.977 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.699 local terms energy: -181.998493 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -509.822679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.822679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923048 (E_RNA) where: Base-Base interactions energy: -341.462 where: short stacking energy: -146.805 Base-Backbone interact. energy: 0.641 local terms energy: -170.101985 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -372.339960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.339960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.628873 (E_RNA) where: Base-Base interactions energy: -232.560 where: short stacking energy: -106.241 Base-Backbone interact. energy: -0.362 local terms energy: -141.706799 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 2.289 (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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -307.134710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.134710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.846270 (E_RNA) where: Base-Base interactions energy: -180.233 where: short stacking energy: -78.090 Base-Backbone interact. energy: -0.168 local terms energy: -128.445798 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 1.712 (S_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: 280 Temperature: 1.350000 Total energy: -299.683441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.683441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.713978 (E_RNA) where: Base-Base interactions energy: -171.333 where: short stacking energy: -76.275 Base-Backbone interact. energy: -1.025 local terms energy: -129.356224 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -630.424675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.424675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.641992 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -193.076 Base-Backbone interact. energy: -0.028 local terms energy: -234.150026 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -642.134298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.134298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.171101 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -185.343 Base-Backbone interact. energy: 1.484 local terms energy: -233.398108 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: 3.037 (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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -612.006401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.527626 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -189.115 Base-Backbone interact. energy: 0.004 local terms energy: -200.492013 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -605.899348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838442 (E_RNA) where: Base-Base interactions energy: -395.475 where: short stacking energy: -190.553 Base-Backbone interact. energy: -0.110 local terms energy: -212.253719 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 1.939 (S_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: 281 Temperature: 1.100000 Total energy: -593.004934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609817 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -192.854 Base-Backbone interact. energy: -0.115 local terms energy: -197.512172 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -55.635 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -543.044128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.044128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282371 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -162.337 Base-Backbone interact. energy: 0.328 local terms energy: -189.377379 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 2.238 (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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -522.996552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.996552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.212630 (E_RNA) where: Base-Base interactions energy: -348.739 where: short stacking energy: -149.758 Base-Backbone interact. energy: 0.462 local terms energy: -176.935174 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 2.216 (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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -370.127314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.127314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.289341 (E_RNA) where: Base-Base interactions energy: -232.465 where: short stacking energy: -93.757 Base-Backbone interact. energy: -3.078 local terms energy: -139.746136 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 5.162 (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: 281 Temperature: 1.300000 Total energy: -316.906678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.906678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095838 (E_RNA) where: Base-Base interactions energy: -189.811 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.292 local terms energy: -127.992496 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -287.582272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.582272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.304180 (E_RNA) where: Base-Base interactions energy: -183.224 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.964 local terms energy: -106.116503 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -0.406 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -642.058212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.058212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.292546 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -201.813 Base-Backbone interact. energy: -0.531 local terms energy: -216.962981 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -640.110970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.110970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.850025 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -186.502 Base-Backbone interact. energy: -0.043 local terms energy: -227.080895 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: 1.739 (S_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: 282 Temperature: 1.000000 Total energy: -604.560999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358421 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -174.716 Base-Backbone interact. energy: -0.122 local terms energy: -197.654940 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -58.185 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -587.012086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.527886 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.035 local terms energy: -208.159117 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -579.749333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.813897 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -172.136 Base-Backbone interact. energy: 0.009 local terms energy: -205.269522 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -531.116567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.116567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.869265 (E_RNA) where: Base-Base interactions energy: -351.597 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.756 local terms energy: -180.516009 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -501.972387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.651163 (E_RNA) where: Base-Base interactions energy: -328.066 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.126 local terms energy: -176.459042 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -365.583392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.583392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.626946 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.073 local terms energy: -123.445303 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -339.334031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.334031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.454183 (E_RNA) where: Base-Base interactions energy: -196.324 where: short stacking energy: -87.596 Base-Backbone interact. energy: -1.267 local terms energy: -142.863304 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -296.523036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.523036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.381214 (E_RNA) where: Base-Base interactions energy: -173.179 where: short stacking energy: -77.105 Base-Backbone interact. energy: 1.456 local terms energy: -130.658816 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -649.339138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.339138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.114247 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -209.267 Base-Backbone interact. energy: -0.059 local terms energy: -221.377234 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 1.775 (S_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: 283 Temperature: 0.950000 Total energy: -630.894789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.894789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.997456 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -180.102 Base-Backbone interact. energy: -0.375 local terms energy: -219.173850 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -614.389548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.389548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.332717 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -181.492 Base-Backbone interact. energy: -0.204 local terms energy: -214.206482 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 2.943 (S_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: 283 Temperature: 1.050000 Total energy: -606.655220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.655220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279818 (E_RNA) where: Base-Base interactions energy: -402.465 where: short stacking energy: -177.925 Base-Backbone interact. energy: -0.166 local terms energy: -205.648386 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -577.679215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.638434 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.674 local terms energy: -190.490400 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -531.153849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.153849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.959903 (E_RNA) where: Base-Base interactions energy: -356.596 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.450 local terms energy: -175.913764 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 1.806 (S_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: 283 Temperature: 1.200000 Total energy: -504.300452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.300452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.879551 (E_RNA) where: Base-Base interactions energy: -327.407 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.201 local terms energy: -179.271916 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 2.579 (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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -373.840077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.840077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.504904 (E_RNA) where: Base-Base interactions energy: -227.692 where: short stacking energy: -89.261 Base-Backbone interact. energy: -0.293 local terms energy: -151.520026 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -376.068104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.068104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.449416 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -106.297 Base-Backbone interact. energy: -1.408 local terms energy: -142.799979 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -18.518 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -292.994040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.994040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.869281 (E_RNA) where: Base-Base interactions energy: -173.255 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.717 local terms energy: -128.896912 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -652.988681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.988681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.473984 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -196.846 Base-Backbone interact. energy: 0.959 local terms energy: -230.653912 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -640.128681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.128681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.849742 (E_RNA) where: Base-Base interactions energy: -418.575 where: short stacking energy: -190.479 Base-Backbone interact. energy: -0.696 local terms energy: -223.577992 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -629.520515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.520515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.750771 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -192.630 Base-Backbone interact. energy: 0.556 local terms energy: -218.805360 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: 2.230 (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: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -600.493139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.493139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545345 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -180.597 Base-Backbone interact. energy: 0.259 local terms energy: -191.125786 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: 2.052 (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: 284 Temperature: 1.100000 Total energy: -541.599801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.532316 (E_RNA) where: Base-Base interactions energy: -356.074 where: short stacking energy: -166.950 Base-Backbone interact. energy: 1.468 local terms energy: -187.926230 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -55.107 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -561.259195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.259195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562711 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -178.255 Base-Backbone interact. energy: -0.144 local terms energy: -179.813509 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -56.133 Dist. restrs. and SS energy: 2.304 (S_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: 284 Temperature: 1.200000 Total energy: -524.438028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125773 (E_RNA) where: Base-Base interactions energy: -346.483 where: short stacking energy: -160.587 Base-Backbone interact. energy: -1.158 local terms energy: -178.485163 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -346.964737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.964737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.545428 (E_RNA) where: Base-Base interactions energy: -196.212 where: short stacking energy: -90.861 Base-Backbone interact. energy: -0.292 local terms energy: -151.041402 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -24.529 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -425.564526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.564526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.906159 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -105.217 Base-Backbone interact. energy: -1.170 local terms energy: -163.673281 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -32.695 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -294.022464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.022464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.915102 (E_RNA) where: Base-Base interactions energy: -160.500 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.333 local terms energy: -135.082012 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -643.056456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.056456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.310242 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -199.569 Base-Backbone interact. energy: -0.043 local terms energy: -211.620309 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -638.406831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.406831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.588910 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -191.189 Base-Backbone interact. energy: -0.657 local terms energy: -214.890529 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -63.341 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -613.335730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.335730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.728212 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -184.945 Base-Backbone interact. energy: -0.301 local terms energy: -211.059389 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -564.576076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531388 (E_RNA) where: Base-Base interactions energy: -363.745 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.212 local terms energy: -202.573764 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 1.955 (S_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: 285 Temperature: 1.100000 Total energy: -582.731547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.731547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.485333 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.561 local terms energy: -190.740082 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 2.754 (S_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: 285 Temperature: 1.150000 Total energy: -567.026163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.026163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591307 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.158 local terms energy: -201.993354 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 2.565 (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: 285 Temperature: 1.200000 Total energy: -525.117266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.117266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.343026 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.884 local terms energy: -189.501264 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -425.183043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.183043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.713666 (E_RNA) where: Base-Base interactions energy: -288.077 where: short stacking energy: -118.531 Base-Backbone interact. energy: 0.210 local terms energy: -137.846616 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -315.581918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.581918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.500260 (E_RNA) where: Base-Base interactions energy: -180.430 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.248 local terms energy: -135.822282 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -299.169807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.169807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.871827 (E_RNA) where: Base-Base interactions energy: -173.926 where: short stacking energy: -88.680 Base-Backbone interact. energy: 0.620 local terms energy: -133.565889 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -639.671849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.671849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.600995 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -198.941 Base-Backbone interact. energy: -0.238 local terms energy: -218.061530 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -625.453042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.784921 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -194.074 Base-Backbone interact. energy: -0.145 local terms energy: -212.058291 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 2.332 (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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -625.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.046952 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -189.154 Base-Backbone interact. energy: -0.183 local terms energy: -221.938763 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -559.334522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636855 (E_RNA) where: Base-Base interactions energy: -358.940 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.045 local terms energy: -203.651541 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -587.017899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645794 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -181.840 Base-Backbone interact. energy: -0.157 local terms energy: -194.815028 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -59.227 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -543.008883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067435 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -172.582 Base-Backbone interact. energy: 2.679 local terms energy: -167.887127 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -440.901707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.901929 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -125.982 Base-Backbone interact. energy: -2.281 local terms energy: -157.864096 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -28.890 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: 286 Temperature: 1.250000 Total energy: -503.969401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744383 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -162.921 Base-Backbone interact. energy: 0.273 local terms energy: -187.322669 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -317.984415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.984415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.508896 (E_RNA) where: Base-Base interactions energy: -173.378 where: short stacking energy: -88.093 Base-Backbone interact. energy: 2.832 local terms energy: -149.963148 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -314.730797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.730797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.523245 (E_RNA) where: Base-Base interactions energy: -186.011 where: short stacking energy: -85.950 Base-Backbone interact. energy: -0.924 local terms energy: -131.587783 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -652.362037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.362037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.201413 (E_RNA) where: Base-Base interactions energy: -424.692 where: short stacking energy: -194.944 Base-Backbone interact. energy: -0.624 local terms energy: -228.885103 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -67.946 Dist. restrs. and SS energy: 1.839 (S_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: 287 Temperature: 0.950000 Total energy: -633.785469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.785469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.646303 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -191.601 Base-Backbone interact. energy: -0.947 local terms energy: -208.819361 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -61.832 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -616.960636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.960636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.379262 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -183.098 Base-Backbone interact. energy: 0.194 local terms energy: -210.150150 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -595.961251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803725 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -183.859 Base-Backbone interact. energy: -0.188 local terms energy: -201.669731 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. 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: -546.629497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.629497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.037144 (E_RNA) where: Base-Base interactions energy: -361.490 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.869 local terms energy: -185.677627 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -518.693888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.693888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.374810 (E_RNA) where: Base-Base interactions energy: -340.897 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.275 local terms energy: -180.202331 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 2.681 (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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -443.990027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.990027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.248854 (E_RNA) where: Base-Base interactions energy: -277.675 where: short stacking energy: -131.124 Base-Backbone interact. energy: -0.205 local terms energy: -166.369017 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -27.672 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -453.806781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.806781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.117610 (E_RNA) where: Base-Base interactions energy: -288.672 where: short stacking energy: -131.511 Base-Backbone interact. energy: -0.404 local terms energy: -166.041276 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 1.311 (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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -317.233714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.233714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.814410 (E_RNA) where: Base-Base interactions energy: -190.255 where: short stacking energy: -110.145 Base-Backbone interact. energy: 1.593 local terms energy: -129.151956 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -298.497323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.497323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.480079 (E_RNA) where: Base-Base interactions energy: -169.956 where: short stacking energy: -73.826 Base-Backbone interact. energy: -1.044 local terms energy: -130.481022 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -654.124316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.124316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.817692 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -189.747 Base-Backbone interact. energy: 0.557 local terms energy: -232.539907 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: 1.693 (S_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: 288 Temperature: 0.950000 Total energy: -633.147622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.147622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.719116 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -199.485 Base-Backbone interact. energy: -0.482 local terms energy: -206.964659 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -613.190567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.190567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.958193 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.361 local terms energy: -220.484868 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -591.109038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.109038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749342 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -180.341 Base-Backbone interact. energy: 0.741 local terms energy: -205.385051 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -58.342 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -545.361629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036371 (E_RNA) where: Base-Base interactions energy: -348.671 where: short stacking energy: -174.628 Base-Backbone interact. energy: -0.061 local terms energy: -199.304196 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -507.077846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.077846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512013 (E_RNA) where: Base-Base interactions energy: -342.638 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.404 local terms energy: -166.470515 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -490.091453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.091453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.819443 (E_RNA) where: Base-Base interactions energy: -319.806 where: short stacking energy: -148.757 Base-Backbone interact. energy: -1.198 local terms energy: -170.815348 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 1.728 (S_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: 288 Temperature: 1.250000 Total energy: -422.328859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.328859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.802244 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.367 local terms energy: -152.905440 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -320.989463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.989463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.131792 (E_RNA) where: Base-Base interactions energy: -183.274 where: short stacking energy: -84.961 Base-Backbone interact. energy: -1.123 local terms energy: -136.734888 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -12.899 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: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -328.172392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.172392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.556122 (E_RNA) where: Base-Base interactions energy: -198.408 where: short stacking energy: -83.215 Base-Backbone interact. energy: 2.309 local terms energy: -134.457115 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 2.384 (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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -650.364117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.364117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.641741 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -195.720 Base-Backbone interact. energy: -0.038 local terms energy: -227.358334 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: 4.278 (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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -637.075678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.075678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.825310 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -192.685 Base-Backbone interact. energy: -0.012 local terms energy: -221.894797 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 1.750 (S_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: 289 Temperature: 1.000000 Total energy: -625.410300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.410300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.930381 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -184.974 Base-Backbone interact. energy: -0.155 local terms energy: -196.688479 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -609.641932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.641932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.777840 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -193.575 Base-Backbone interact. energy: -0.532 local terms energy: -207.646006 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 2.136 (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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -540.567256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.066863 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.046 local terms energy: -210.005389 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -556.281949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.281949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.183970 (E_RNA) where: Base-Base interactions energy: -361.285 where: short stacking energy: -166.911 Base-Backbone interact. energy: 0.048 local terms energy: -197.947191 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 2.902 (S_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: 289 Temperature: 1.200000 Total energy: -496.458592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.458592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267964 (E_RNA) where: Base-Base interactions energy: -325.490 where: short stacking energy: -141.642 Base-Backbone interact. energy: -1.204 local terms energy: -171.573872 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 1.809 (S_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: 289 Temperature: 1.250000 Total energy: -399.417245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.417245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.500912 (E_RNA) where: Base-Base interactions energy: -249.755 where: short stacking energy: -99.369 Base-Backbone interact. energy: -0.597 local terms energy: -149.148681 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -304.185356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.185356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.691373 (E_RNA) where: Base-Base interactions energy: -175.048 where: short stacking energy: -84.347 Base-Backbone interact. energy: 0.488 local terms energy: -130.131222 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -268.456897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.456897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.579223 (E_RNA) where: Base-Base interactions energy: -146.754 where: short stacking energy: -65.199 Base-Backbone interact. energy: 4.878 local terms energy: -127.703258 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -662.494497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.785228 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -201.818 Base-Backbone interact. energy: 0.163 local terms energy: -228.186139 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -621.510270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.510270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.397111 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -197.450 Base-Backbone interact. energy: -0.389 local terms energy: -206.141685 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -612.598501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.598501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803268 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -194.198 Base-Backbone interact. energy: -0.326 local terms energy: -199.771818 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -602.189164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.189164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.461641 (E_RNA) where: Base-Base interactions energy: -397.796 where: short stacking energy: -194.045 Base-Backbone interact. energy: -0.198 local terms energy: -206.467452 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 2.272 (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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -594.737681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600611 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -182.338 Base-Backbone interact. energy: 1.816 local terms energy: -201.836808 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -532.039637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.039637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.261491 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.167 local terms energy: -179.905758 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -506.675376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.675376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.085567 (E_RNA) where: Base-Base interactions energy: -329.409 where: short stacking energy: -150.862 Base-Backbone interact. energy: 0.357 local terms energy: -179.032844 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -420.982951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.982951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332788 (E_RNA) where: Base-Base interactions energy: -272.846 where: short stacking energy: -120.596 Base-Backbone interact. energy: -0.242 local terms energy: -148.244788 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -328.030232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.030232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.528925 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -90.175 Base-Backbone interact. energy: -1.311 local terms energy: -132.352386 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -304.562562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.562562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.686916 (E_RNA) where: Base-Base interactions energy: -167.862 where: short stacking energy: -85.208 Base-Backbone interact. energy: -1.180 local terms energy: -138.644656 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 3.124 (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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -645.964128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.964128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.644659 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -203.262 Base-Backbone interact. energy: -1.143 local terms energy: -223.527419 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -638.176655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.176655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.102206 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -198.693 Base-Backbone interact. energy: -0.259 local terms energy: -226.630959 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: 1.926 (S_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: 291 Temperature: 1.000000 Total energy: -621.233062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.233062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.616549 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -177.458 Base-Backbone interact. energy: 1.538 local terms energy: -203.094422 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -612.567162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.567162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.483413 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -187.211 Base-Backbone interact. energy: -0.037 local terms energy: -205.867923 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -584.766790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546837 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -177.960 Base-Backbone interact. energy: -0.315 local terms energy: -205.577932 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 2.780 (S_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: 291 Temperature: 1.150000 Total energy: -576.939619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925532 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -175.585 Base-Backbone interact. energy: -0.448 local terms energy: -203.411018 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. 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: -465.917706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.917706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.522611 (E_RNA) where: Base-Base interactions energy: -298.943 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.367 local terms energy: -167.213074 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -442.198167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.198167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.129338 (E_RNA) where: Base-Base interactions energy: -284.054 where: short stacking energy: -132.170 Base-Backbone interact. energy: 1.164 local terms energy: -160.239280 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -342.750365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.750365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.497668 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -93.744 Base-Backbone interact. energy: -0.517 local terms energy: -142.328736 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -19.661 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -303.514379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.514379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.910312 (E_RNA) where: Base-Base interactions energy: -180.370 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.659 local terms energy: -123.881150 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -4.164 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -645.761548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.761548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.166756 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -201.412 Base-Backbone interact. energy: -0.158 local terms energy: -226.837324 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -626.940653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.940653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.735066 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -197.498 Base-Backbone interact. energy: -0.025 local terms energy: -201.790829 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -620.464590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.464590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.981764 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -184.275 Base-Backbone interact. energy: -0.451 local terms energy: -206.402508 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -599.177070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.177070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537139 (E_RNA) where: Base-Base interactions energy: -394.066 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.050 local terms energy: -207.421041 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -596.634601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519731 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -174.864 Base-Backbone interact. energy: 0.619 local terms energy: -199.947703 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 1.885 (S_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: 292 Temperature: 1.150000 Total energy: -544.829231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.829231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.352453 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.062 local terms energy: -184.872692 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -469.860696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.860696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673807 (E_RNA) where: Base-Base interactions energy: -296.508 where: short stacking energy: -133.366 Base-Backbone interact. energy: -1.690 local terms energy: -173.475919 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 1.813 (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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -407.728939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.728939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.798438 (E_RNA) where: Base-Base interactions energy: -264.368 where: short stacking energy: -121.632 Base-Backbone interact. energy: 0.957 local terms energy: -144.387420 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -27.430 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -313.111529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.111529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.265248 (E_RNA) where: Base-Base interactions energy: -192.307 where: short stacking energy: -82.388 Base-Backbone interact. energy: 0.135 local terms energy: -122.092886 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 1.154 (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: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -310.805702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.805702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.815957 (E_RNA) where: Base-Base interactions energy: -162.279 where: short stacking energy: -85.472 Base-Backbone interact. energy: 1.031 local terms energy: -152.567914 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -657.455837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.455837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.329123 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -209.396 Base-Backbone interact. energy: 0.610 local terms energy: -234.564525 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -64.167 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -642.971477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.971477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.420462 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -190.165 Base-Backbone interact. energy: -0.141 local terms energy: -214.840382 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -608.990080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.990080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.810753 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -180.268 Base-Backbone interact. energy: -1.073 local terms energy: -184.750421 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -617.888717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.888717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.753897 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -195.340 Base-Backbone interact. energy: -0.350 local terms energy: -213.483059 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -588.458682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.458682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129913 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -177.341 Base-Backbone interact. energy: -0.338 local terms energy: -211.729993 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -489.965827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.965827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.397219 (E_RNA) where: Base-Base interactions energy: -299.964 where: short stacking energy: -134.757 Base-Backbone interact. energy: 0.856 local terms energy: -193.289488 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -511.627252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.627252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.894826 (E_RNA) where: Base-Base interactions energy: -336.916 where: short stacking energy: -143.861 Base-Backbone interact. energy: -1.004 local terms energy: -175.974837 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 2.268 (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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -394.312689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.312689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.449277 (E_RNA) where: Base-Base interactions energy: -239.699 where: short stacking energy: -110.218 Base-Backbone interact. energy: 0.716 local terms energy: -155.466259 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.520 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: 293 Temperature: 1.300000 Total energy: -317.670498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.670498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.169638 (E_RNA) where: Base-Base interactions energy: -175.592 where: short stacking energy: -85.908 Base-Backbone interact. energy: -1.494 local terms energy: -142.084327 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -315.891700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.891700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.783052 (E_RNA) where: Base-Base interactions energy: -189.946 where: short stacking energy: -83.841 Base-Backbone interact. energy: 0.228 local terms energy: -131.064632 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -661.199735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.199735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.966057 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -195.747 Base-Backbone interact. energy: -0.795 local terms energy: -234.502178 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -632.204852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.204852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.980063 (E_RNA) where: Base-Base interactions energy: -415.980 where: short stacking energy: -192.603 Base-Backbone interact. energy: -0.638 local terms energy: -217.362402 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -63.719 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -640.573603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.573603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.820338 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -193.985 Base-Backbone interact. energy: -0.191 local terms energy: -225.810313 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -60.026 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -596.846943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.846943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.096613 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -192.802 Base-Backbone interact. energy: -0.016 local terms energy: -196.815638 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -581.079169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.079169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504552 (E_RNA) where: Base-Base interactions energy: -400.548 where: short stacking energy: -184.477 Base-Backbone interact. energy: -0.010 local terms energy: -181.946479 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -501.143922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.143922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.358591 (E_RNA) where: Base-Base interactions energy: -329.003 where: short stacking energy: -156.041 Base-Backbone interact. energy: -1.065 local terms energy: -173.290637 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 2.215 (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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -489.891763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.891763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.412699 (E_RNA) where: Base-Base interactions energy: -308.517 where: short stacking energy: -156.621 Base-Backbone interact. energy: 0.504 local terms energy: -184.400226 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -391.314175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.314175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.787979 (E_RNA) where: Base-Base interactions energy: -251.516 where: short stacking energy: -98.060 Base-Backbone interact. energy: -3.078 local terms energy: -141.194313 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -312.149509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.149509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.721563 (E_RNA) where: Base-Base interactions energy: -180.456 where: short stacking energy: -76.803 Base-Backbone interact. energy: 0.274 local terms energy: -133.538887 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 1.572 (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: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -303.470548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.470548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.145457 (E_RNA) where: Base-Base interactions energy: -183.510 where: short stacking energy: -82.228 Base-Backbone interact. energy: -0.838 local terms energy: -122.797311 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -669.094546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.094546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.877830 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -191.751 Base-Backbone interact. energy: -0.465 local terms energy: -234.892223 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -66.368 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -633.022861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.022861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.514541 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -185.659 Base-Backbone interact. energy: 0.693 local terms energy: -222.969619 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 1.492 (S_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: 295 Temperature: 1.000000 Total energy: -617.434598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.434598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.541807 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -201.673 Base-Backbone interact. energy: 0.123 local terms energy: -210.143922 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -586.697158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819184 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -174.365 Base-Backbone interact. energy: -1.117 local terms energy: -203.268343 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -58.294 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -576.884627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.527584 (E_RNA) where: Base-Base interactions energy: -379.396 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.697 local terms energy: -197.434047 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -521.548728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.548728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.030656 (E_RNA) where: Base-Base interactions energy: -327.555 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.128 local terms energy: -194.347965 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -464.301018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.301018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.426748 (E_RNA) where: Base-Base interactions energy: -305.398 where: short stacking energy: -124.437 Base-Backbone interact. energy: -0.265 local terms energy: -163.763778 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -394.579087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.579087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.798674 (E_RNA) where: Base-Base interactions energy: -263.990 where: short stacking energy: -113.130 Base-Backbone interact. energy: 4.622 local terms energy: -135.430735 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -25.885 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -315.266413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.266413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.064696 (E_RNA) where: Base-Base interactions energy: -192.906 where: short stacking energy: -71.246 Base-Backbone interact. energy: -0.354 local terms energy: -123.804684 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -294.599178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.599178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.645602 (E_RNA) where: Base-Base interactions energy: -163.000 where: short stacking energy: -77.103 Base-Backbone interact. energy: -0.647 local terms energy: -130.998158 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -655.444324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.444324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.621316 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -193.907 Base-Backbone interact. energy: 0.049 local terms energy: -217.499382 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: 3.177 (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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -634.690427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.690427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.614337 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -186.457 Base-Backbone interact. energy: -0.217 local terms energy: -221.923692 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 2.924 (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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -635.698279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.698279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.561191 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -185.118 Base-Backbone interact. energy: -0.427 local terms energy: -221.119955 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -62.626 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -600.729321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549271 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -185.434 Base-Backbone interact. energy: -0.669 local terms energy: -202.199675 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -576.817162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.253467 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.502 local terms energy: -183.828386 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -55.110 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -510.422543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.139161 (E_RNA) where: Base-Base interactions energy: -342.550 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.316 local terms energy: -170.273579 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. 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: -502.929378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.715721 (E_RNA) where: Base-Base interactions energy: -324.379 where: short stacking energy: -157.365 Base-Backbone interact. energy: 1.563 local terms energy: -181.899808 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 1.786 (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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -387.649397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.649397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.304028 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -103.260 Base-Backbone interact. energy: -1.178 local terms energy: -143.338705 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -20.756 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -325.030284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.030284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.493678 (E_RNA) where: Base-Base interactions energy: -188.173 where: short stacking energy: -91.352 Base-Backbone interact. energy: 0.491 local terms energy: -137.811938 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -274.824039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.824039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.429718 (E_RNA) where: Base-Base interactions energy: -161.517 where: short stacking energy: -61.216 Base-Backbone interact. energy: -0.560 local terms energy: -113.353141 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -2.693 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -645.359449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.359449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.635411 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -205.658 Base-Backbone interact. energy: -0.154 local terms energy: -217.254563 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -621.995972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.995972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.781743 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.754 local terms energy: -222.000418 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: 2.786 (S_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: 297 Temperature: 1.000000 Total energy: -644.538138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.538138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.832837 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -207.707 Base-Backbone interact. energy: -1.032 local terms energy: -210.233024 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -620.988566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.988566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.295582 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -184.548 Base-Backbone interact. energy: 0.475 local terms energy: -190.289397 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 2.307 (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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -565.106124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.106124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816112 (E_RNA) where: Base-Base interactions energy: -368.491 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.806 local terms energy: -198.519201 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -508.989604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.989604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.228165 (E_RNA) where: Base-Base interactions energy: -314.909 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.118 local terms energy: -197.201246 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -509.510426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.510426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.966818 (E_RNA) where: Base-Base interactions energy: -330.748 where: short stacking energy: -151.074 Base-Backbone interact. energy: 2.400 local terms energy: -183.618355 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -395.901025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.901025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.969241 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -117.254 Base-Backbone interact. energy: 2.094 local terms energy: -139.749747 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -19.836 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -346.656107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.656107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.170367 (E_RNA) where: Base-Base interactions energy: -194.520 where: short stacking energy: -73.575 Base-Backbone interact. energy: -0.052 local terms energy: -153.598763 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -266.909784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.909784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.918013 (E_RNA) where: Base-Base interactions energy: -142.991 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.307 local terms energy: -123.619782 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -1.048 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -654.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.774918 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -208.616 Base-Backbone interact. energy: -0.190 local terms energy: -215.290158 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -65.069 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -632.425526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.425526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.630636 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -190.549 Base-Backbone interact. energy: -0.225 local terms energy: -225.769436 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: 2.205 (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: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -624.426089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.426089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.395844 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -187.405 Base-Backbone interact. energy: -0.183 local terms energy: -208.717502 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -604.450852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993388 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -176.684 Base-Backbone interact. energy: 3.091 local terms energy: -200.053122 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 2.543 (S_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: 298 Temperature: 1.100000 Total energy: -580.608067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191136 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.886 local terms energy: -203.550921 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -520.498749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.498749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.538325 (E_RNA) where: Base-Base interactions energy: -331.015 where: short stacking energy: -154.154 Base-Backbone interact. energy: -1.000 local terms energy: -190.524190 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 2.040 (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: 298 Temperature: 1.200000 Total energy: -502.217883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.217883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.204834 (E_RNA) where: Base-Base interactions energy: -324.791 where: short stacking energy: -154.159 Base-Backbone interact. energy: 0.987 local terms energy: -180.400532 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -408.225952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.225952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.334482 (E_RNA) where: Base-Base interactions energy: -255.971 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.117 local terms energy: -152.245813 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -349.672200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.672200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.895744 (E_RNA) where: Base-Base interactions energy: -209.219 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.281 local terms energy: -143.396131 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 3.224 (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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -278.026518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.026518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.776600 (E_RNA) where: Base-Base interactions energy: -167.634 where: short stacking energy: -78.930 Base-Backbone interact. energy: 4.350 local terms energy: -117.492090 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -659.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.396392 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -194.019 Base-Backbone interact. energy: -0.172 local terms energy: -230.386351 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 1.527 (S_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: 299 Temperature: 0.950000 Total energy: -630.556767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.556767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.128185 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -194.593 Base-Backbone interact. energy: 0.071 local terms energy: -205.736987 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -629.585148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.585148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.191434 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -190.260 Base-Backbone interact. energy: 2.026 local terms energy: -207.109228 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -592.955552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.955552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295735 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -187.428 Base-Backbone interact. energy: 1.492 local terms energy: -207.785119 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 1.340 (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: 299 Temperature: 1.100000 Total energy: -591.520050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299600 (E_RNA) where: Base-Base interactions energy: -396.398 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.212 local terms energy: -196.689360 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. 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: -564.572628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.572628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790813 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -157.816 Base-Backbone interact. energy: 1.980 local terms energy: -192.100718 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 2.218 (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: 299 Temperature: 1.200000 Total energy: -510.751917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.751917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.600557 (E_RNA) where: Base-Base interactions energy: -323.932 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.545 local terms energy: -189.123619 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -371.596379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.596379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.494979 (E_RNA) where: Base-Base interactions energy: -231.982 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.586 local terms energy: -141.927457 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -378.241082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.241082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.444283 (E_RNA) where: Base-Base interactions energy: -237.657 where: short stacking energy: -103.223 Base-Backbone interact. energy: 0.728 local terms energy: -142.514877 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -286.209934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.209934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.665417 (E_RNA) where: Base-Base interactions energy: -157.958 where: short stacking energy: -73.578 Base-Backbone interact. energy: -1.228 local terms energy: -130.479392 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -652.320815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.320815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.055992 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -195.551 Base-Backbone interact. energy: -0.264 local terms energy: -216.977278 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -63.439 Dist. restrs. and SS energy: 2.735 (S_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: 300 Temperature: 0.950000 Total energy: -634.640348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.640348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.091276 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -197.024 Base-Backbone interact. energy: -0.337 local terms energy: -210.844383 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -636.453993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.453993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.021988 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -190.312 Base-Backbone interact. energy: -0.488 local terms energy: -219.997752 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 2.568 (S_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: 300 Temperature: 1.050000 Total energy: -606.444791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.444791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.185149 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -191.965 Base-Backbone interact. energy: -0.122 local terms energy: -202.908064 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 1.740 (S_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: 300 Temperature: 1.100000 Total energy: -589.172955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.172955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491878 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -179.641 Base-Backbone interact. energy: -0.058 local terms energy: -208.066859 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -565.972466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.972466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492721 (E_RNA) where: Base-Base interactions energy: -373.594 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.418 local terms energy: -193.480757 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -514.143063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.143063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.199242 (E_RNA) where: Base-Base interactions energy: -339.017 where: short stacking energy: -151.401 Base-Backbone interact. energy: -1.163 local terms energy: -176.018398 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 2.056 (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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -347.506749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.506749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.804833 (E_RNA) where: Base-Base interactions energy: -202.926 where: short stacking energy: -79.591 Base-Backbone interact. energy: -1.208 local terms energy: -144.670830 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -291.851188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.851188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.947454 (E_RNA) where: Base-Base interactions energy: -167.351 where: short stacking energy: -82.141 Base-Backbone interact. energy: -1.240 local terms energy: -123.356306 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -358.482147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.482147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.753044 (E_RNA) where: Base-Base interactions energy: -230.507 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.499 local terms energy: -128.747773 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -657.044982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.044982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.728515 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -196.987 Base-Backbone interact. energy: 0.449 local terms energy: -230.649989 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -629.454133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.454133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.999733 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -195.775 Base-Backbone interact. energy: -0.623 local terms energy: -210.862595 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -613.442543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.703877 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -190.320 Base-Backbone interact. energy: -0.306 local terms energy: -205.811444 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 2.261 (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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -581.130500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.887449 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -181.584 Base-Backbone interact. energy: -0.022 local terms energy: -209.108375 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 2.757 (S_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: 301 Temperature: 1.100000 Total energy: -568.571812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164933 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.532 local terms energy: -191.506130 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -55.942 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -527.274200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.274200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.601984 (E_RNA) where: Base-Base interactions energy: -353.004 where: short stacking energy: -164.983 Base-Backbone interact. energy: -1.445 local terms energy: -175.152821 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -529.905530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.905530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.101377 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.304 local terms energy: -176.513470 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -54.138 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -368.091264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.091264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.784759 (E_RNA) where: Base-Base interactions energy: -221.808 where: short stacking energy: -88.165 Base-Backbone interact. energy: -0.852 local terms energy: -148.124459 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -290.850640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.850640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.266468 (E_RNA) where: Base-Base interactions energy: -131.400 where: short stacking energy: -70.612 Base-Backbone interact. energy: -1.202 local terms energy: -158.664458 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -334.169996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.169996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.339973 (E_RNA) where: Base-Base interactions energy: -209.911 where: short stacking energy: -91.665 Base-Backbone interact. energy: 0.860 local terms energy: -125.288642 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -652.405092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.405092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.308966 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -201.734 Base-Backbone interact. energy: -0.049 local terms energy: -225.342658 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -65.864 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -650.618602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.618602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.520388 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -199.964 Base-Backbone interact. energy: -0.008 local terms energy: -226.435835 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -617.798723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.798723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.845866 (E_RNA) where: Base-Base interactions energy: -409.455 where: short stacking energy: -181.428 Base-Backbone interact. energy: -0.358 local terms energy: -210.032843 where: bonds (distance) C4'-P energy: -37.418 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.135179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.161628 (E_RNA) where: Base-Base interactions energy: -381.872 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.417 local terms energy: -202.872334 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -576.127995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.127995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755878 (E_RNA) where: Base-Base interactions energy: -387.724 where: short stacking energy: -182.813 Base-Backbone interact. energy: -0.390 local terms energy: -190.641833 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 2.628 (S_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: 302 Temperature: 1.150000 Total energy: -516.976044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.976044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.785725 (E_RNA) where: Base-Base interactions energy: -334.114 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.326 local terms energy: -184.345580 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. 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: -529.089713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692584 (E_RNA) where: Base-Base interactions energy: -355.574 where: short stacking energy: -148.672 Base-Backbone interact. energy: 1.342 local terms energy: -176.460368 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -319.390957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.390957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.523912 (E_RNA) where: Base-Base interactions energy: -201.552 where: short stacking energy: -95.786 Base-Backbone interact. energy: -0.798 local terms energy: -120.173379 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -363.031974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.031974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.887499 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -102.781 Base-Backbone interact. energy: 2.112 local terms energy: -140.185656 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -297.377371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.377371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.840959 (E_RNA) where: Base-Base interactions energy: -161.497 where: short stacking energy: -84.716 Base-Backbone interact. energy: -1.741 local terms energy: -134.602819 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -652.573623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.573623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.929761 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -196.478 Base-Backbone interact. energy: -0.092 local terms energy: -227.251139 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: 1.356 (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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -642.048660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.048660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.379378 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -207.117 Base-Backbone interact. energy: 2.811 local terms energy: -217.860534 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -68.036 Dist. restrs. and SS energy: 2.331 (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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -617.021399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.021399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.543461 (E_RNA) where: Base-Base interactions energy: -401.603 where: short stacking energy: -196.229 Base-Backbone interact. energy: -0.976 local terms energy: -216.964227 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -60.580 Dist. restrs. and SS energy: 2.522 (S_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: 303 Temperature: 1.050000 Total energy: -597.306615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.619371 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -181.784 Base-Backbone interact. energy: -0.013 local terms energy: -206.766153 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -65.456 Dist. restrs. and SS energy: 2.313 (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: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -554.067348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.067348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.659395 (E_RNA) where: Base-Base interactions energy: -366.213 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.050 local terms energy: -190.396622 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -57.027 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -515.633455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.633455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370414 (E_RNA) where: Base-Base interactions energy: -326.511 where: short stacking energy: -158.315 Base-Backbone interact. energy: -1.008 local terms energy: -192.852057 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -529.560517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.560517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.870952 (E_RNA) where: Base-Base interactions energy: -344.834 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.471 local terms energy: -185.565478 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 1.310 (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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -355.227119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.227119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.614752 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -107.056 Base-Backbone interact. energy: 2.570 local terms energy: -136.788751 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -313.087717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.087717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.019704 (E_RNA) where: Base-Base interactions energy: -180.321 where: short stacking energy: -89.683 Base-Backbone interact. energy: -1.034 local terms energy: -132.665224 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -257.784452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.784452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.612267 (E_RNA) where: Base-Base interactions energy: -146.212 where: short stacking energy: -60.932 Base-Backbone interact. energy: 2.281 local terms energy: -114.681682 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: 1.993 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -644.110373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.110373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.798133 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -199.645 Base-Backbone interact. energy: -0.040 local terms energy: -213.174138 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: 1.688 (S_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: 304 Temperature: 0.950000 Total energy: -620.349169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.349169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.201817 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -187.848 Base-Backbone interact. energy: -0.879 local terms energy: -215.594212 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -638.861785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.861785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.948481 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -190.398 Base-Backbone interact. energy: -0.630 local terms energy: -209.920647 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 2.087 (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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -610.586810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.586810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.279707 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -187.393 Base-Backbone interact. energy: -0.245 local terms energy: -207.638791 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 1.693 (S_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: 304 Temperature: 1.100000 Total energy: -544.721161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.721161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.202818 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.509 local terms energy: -187.615329 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -538.993021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.993021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559338 (E_RNA) where: Base-Base interactions energy: -358.503 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.503 local terms energy: -184.553556 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -515.073782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253713 (E_RNA) where: Base-Base interactions energy: -332.713 where: short stacking energy: -166.898 Base-Backbone interact. energy: 0.612 local terms energy: -185.152400 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 2.180 (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: 304 Temperature: 1.250000 Total energy: -350.078656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.078656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.343223 (E_RNA) where: Base-Base interactions energy: -212.999 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.880 local terms energy: -137.464080 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -297.040341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.040341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.589916 (E_RNA) where: Base-Base interactions energy: -169.507 where: short stacking energy: -76.420 Base-Backbone interact. energy: 0.148 local terms energy: -128.231004 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -293.120216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.120216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.580721 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -67.747 Base-Backbone interact. energy: 0.642 local terms energy: -137.751523 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -6.986 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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -651.284461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.284461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.797101 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -207.496 Base-Backbone interact. energy: -0.264 local terms energy: -219.368918 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -637.379233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.379233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.343649 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -179.947 Base-Backbone interact. energy: -0.047 local terms energy: -221.067596 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: 1.964 (S_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: 305 Temperature: 1.000000 Total energy: -617.318646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.318646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.490524 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -200.329 Base-Backbone interact. energy: -0.101 local terms energy: -210.990311 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -617.777110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.777110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.351365 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -184.571 Base-Backbone interact. energy: 0.792 local terms energy: -198.241554 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 2.574 (S_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: 305 Temperature: 1.100000 Total energy: -541.939156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.939156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.276674 (E_RNA) where: Base-Base interactions energy: -361.257 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.212 local terms energy: -181.808198 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -56.631 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -504.685176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.685176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.317050 (E_RNA) where: Base-Base interactions energy: -328.287 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.360 local terms energy: -180.669953 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -506.801826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.801826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.066410 (E_RNA) where: Base-Base interactions energy: -344.990 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.276 local terms energy: -164.800306 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -397.335025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.956989 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.727 local terms energy: -146.401928 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -28.017 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -307.816332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.816332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.235879 (E_RNA) where: Base-Base interactions energy: -173.671 where: short stacking energy: -75.488 Base-Backbone interact. energy: -0.205 local terms energy: -134.360231 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -10.352 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -288.762419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.762419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.789418 (E_RNA) where: Base-Base interactions energy: -164.745 where: short stacking energy: -61.974 Base-Backbone interact. energy: -0.708 local terms energy: -123.336172 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -11.430 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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -650.635976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.635976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.882814 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -190.572 Base-Backbone interact. energy: -2.587 local terms energy: -222.852218 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 2.247 (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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -640.655316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.655316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.376232 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -181.007 Base-Backbone interact. energy: -0.444 local terms energy: -227.069617 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -60.195 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: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -634.831708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.831708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.874784 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -189.414 Base-Backbone interact. energy: -1.106 local terms energy: -203.201744 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -590.243127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951244 (E_RNA) where: Base-Base interactions energy: -389.111 where: short stacking energy: -182.818 Base-Backbone interact. energy: -0.190 local terms energy: -203.650028 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -535.282069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347105 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -171.096 Base-Backbone interact. energy: 0.661 local terms energy: -193.412510 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -539.177236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673313 (E_RNA) where: Base-Base interactions energy: -341.738 where: short stacking energy: -164.763 Base-Backbone interact. energy: 0.014 local terms energy: -199.949109 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 2.496 (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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -506.835009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.835009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.886303 (E_RNA) where: Base-Base interactions energy: -336.687 where: short stacking energy: -160.019 Base-Backbone interact. energy: -1.106 local terms energy: -171.093475 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -366.286445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.286445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.216794 (E_RNA) where: Base-Base interactions energy: -217.162 where: short stacking energy: -90.582 Base-Backbone interact. energy: 0.315 local terms energy: -150.369474 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -300.814301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.814301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.124172 (E_RNA) where: Base-Base interactions energy: -158.439 where: short stacking energy: -76.692 Base-Backbone interact. energy: -1.714 local terms energy: -140.970951 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -277.151482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.151482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.491619 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -64.415 Base-Backbone interact. energy: -0.655 local terms energy: -131.269829 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -638.328177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.328177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.951892 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -176.511 Base-Backbone interact. energy: 0.809 local terms energy: -215.364551 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -641.672502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.672502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.342075 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -191.190 Base-Backbone interact. energy: -0.161 local terms energy: -224.181426 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -634.692557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.692557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.404132 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -193.610 Base-Backbone interact. energy: -0.872 local terms energy: -206.343450 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -58.732 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -603.297457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634168 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -180.117 Base-Backbone interact. energy: -0.474 local terms energy: -191.955817 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: 2.337 (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: 307 Temperature: 1.100000 Total energy: -552.577335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.271829 (E_RNA) where: Base-Base interactions energy: -349.233 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.056 local terms energy: -204.982347 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 1.694 (S_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: 307 Temperature: 1.150000 Total energy: -538.137694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.137694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486219 (E_RNA) where: Base-Base interactions energy: -342.770 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.902 local terms energy: -195.813733 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -516.489752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.489752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.588285 (E_RNA) where: Base-Base interactions energy: -333.633 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.287 local terms energy: -185.668401 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -54.429 Dist. restrs. and SS energy: 3.099 (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: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -397.399568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.399568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.761005 (E_RNA) where: Base-Base interactions energy: -234.637 where: short stacking energy: -111.175 Base-Backbone interact. energy: 0.684 local terms energy: -163.808387 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -22.272 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: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -296.511097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.511097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.598996 (E_RNA) where: Base-Base interactions energy: -166.191 where: short stacking energy: -87.050 Base-Backbone interact. energy: 0.085 local terms energy: -130.493736 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -14.143 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: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -285.448435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.448435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.751006 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.389 local terms energy: -123.124705 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -665.564685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.564685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.400651 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -191.126 Base-Backbone interact. energy: -0.480 local terms energy: -222.690836 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -647.887856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.769686 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -190.583 Base-Backbone interact. energy: -0.083 local terms energy: -233.372700 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -609.266335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.266335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.032994 (E_RNA) where: Base-Base interactions energy: -405.469 where: short stacking energy: -170.517 Base-Backbone interact. energy: 0.086 local terms energy: -206.650312 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -628.886898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.886898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.851367 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -194.596 Base-Backbone interact. energy: -0.420 local terms energy: -215.271553 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 1.964 (S_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: 308 Temperature: 1.100000 Total energy: -532.576516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.576516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.662554 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -162.631 Base-Backbone interact. energy: -1.489 local terms energy: -192.163531 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 3.086 (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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -515.681182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312016 (E_RNA) where: Base-Base interactions energy: -334.595 where: short stacking energy: -160.377 Base-Backbone interact. energy: 2.142 local terms energy: -184.858492 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -515.347558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.347558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656557 (E_RNA) where: Base-Base interactions energy: -339.365 where: short stacking energy: -148.442 Base-Backbone interact. energy: -1.113 local terms energy: -178.178165 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -377.489312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.489312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.495194 (E_RNA) where: Base-Base interactions energy: -233.780 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.263 local terms energy: -143.452827 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -295.441133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.441133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.385888 (E_RNA) where: Base-Base interactions energy: -174.806 where: short stacking energy: -91.005 Base-Backbone interact. energy: -0.905 local terms energy: -121.674675 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -318.112696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.112696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.244599 (E_RNA) where: Base-Base interactions energy: -172.079 where: short stacking energy: -81.307 Base-Backbone interact. energy: -1.043 local terms energy: -145.121876 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -647.977313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.977313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.982752 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -183.743 Base-Backbone interact. energy: -0.062 local terms energy: -215.583384 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -638.102891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.102891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.492786 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -200.753 Base-Backbone interact. energy: -0.174 local terms energy: -223.390029 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -621.669229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.669229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.913570 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -191.054 Base-Backbone interact. energy: -0.804 local terms energy: -223.748340 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 2.244 (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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -621.201152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.201152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.141314 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.475 local terms energy: -196.524042 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -555.997485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784655 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -176.958 Base-Backbone interact. energy: -0.748 local terms energy: -203.081340 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -544.051388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.045669 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.140 local terms energy: -178.580803 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -475.579372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.579372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.255183 (E_RNA) where: Base-Base interactions energy: -314.407 where: short stacking energy: -137.819 Base-Backbone interact. energy: 0.951 local terms energy: -164.798559 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -405.730906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989922 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -116.442 Base-Backbone interact. energy: -0.427 local terms energy: -154.829112 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -313.596863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.596863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.168325 (E_RNA) where: Base-Base interactions energy: -174.434 where: short stacking energy: -95.223 Base-Backbone interact. energy: 0.415 local terms energy: -140.149185 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -313.953804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.953804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.110469 (E_RNA) where: Base-Base interactions energy: -192.786 where: short stacking energy: -90.686 Base-Backbone interact. energy: 1.102 local terms energy: -122.426591 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -22.260 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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -639.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.950842 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -197.981 Base-Backbone interact. energy: -0.341 local terms energy: -218.187062 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -652.473037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.473037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.728377 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -204.402 Base-Backbone interact. energy: 0.264 local terms energy: -226.620042 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 2.255 (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: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -616.569149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.569149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.814353 (E_RNA) where: Base-Base interactions energy: -406.757 where: short stacking energy: -197.671 Base-Backbone interact. energy: -0.744 local terms energy: -211.312851 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -611.354651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.354651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.624524 (E_RNA) where: Base-Base interactions energy: -397.355 where: short stacking energy: -182.584 Base-Backbone interact. energy: -0.269 local terms energy: -215.999974 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -588.427122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.427122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.605742 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.712 local terms energy: -207.694347 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -60.949 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -540.984146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.289488 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -161.876 Base-Backbone interact. energy: -1.182 local terms energy: -179.104175 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -393.614314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.614314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.615740 (E_RNA) where: Base-Base interactions energy: -245.566 where: short stacking energy: -108.040 Base-Backbone interact. energy: 0.775 local terms energy: -148.824892 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -475.178692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.178692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.413617 (E_RNA) where: Base-Base interactions energy: -330.318 where: short stacking energy: -147.707 Base-Backbone interact. energy: 0.075 local terms energy: -149.170210 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -315.561638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.561638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.367610 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -76.683 Base-Backbone interact. energy: -1.016 local terms energy: -132.666438 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -11.288 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -275.974737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.974737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.406380 (E_RNA) where: Base-Base interactions energy: -161.535 where: short stacking energy: -77.264 Base-Backbone interact. energy: -2.587 local terms energy: -112.283827 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -643.580357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.580357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.698479 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -186.908 Base-Backbone interact. energy: -0.281 local terms energy: -234.793222 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -65.550 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -637.442154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.442154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.282990 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -192.980 Base-Backbone interact. energy: 2.216 local terms energy: -225.585016 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: 1.841 (S_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: 311 Temperature: 1.000000 Total energy: -630.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.644513 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -187.403 Base-Backbone interact. energy: -0.020 local terms energy: -209.512904 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -59.617 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -612.211091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.211091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.893489 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -178.021 Base-Backbone interact. energy: -0.347 local terms energy: -218.943656 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -594.352301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302459 (E_RNA) where: Base-Base interactions energy: -405.314 where: short stacking energy: -184.649 Base-Backbone interact. energy: -0.986 local terms energy: -190.002230 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -553.352576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.534774 (E_RNA) where: Base-Base interactions energy: -354.525 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.094 local terms energy: -199.916178 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -395.823069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.874384 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.049 local terms energy: -150.823920 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -24.978 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -485.170485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.170485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.388416 (E_RNA) where: Base-Base interactions energy: -324.801 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.250 local terms energy: -161.337601 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -307.548069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.548069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.403783 (E_RNA) where: Base-Base interactions energy: -176.335 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.573 local terms energy: -131.496121 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.856 (S_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: 311 Temperature: 1.350000 Total energy: -283.938746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.938746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.203784 (E_RNA) where: Base-Base interactions energy: -146.391 where: short stacking energy: -71.250 Base-Backbone interact. energy: -0.288 local terms energy: -137.524531 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -17.223 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: 312 Temperature: 0.900000 Total energy: -644.420664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.420664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.198816 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -197.425 Base-Backbone interact. energy: -0.030 local terms energy: -213.859307 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -639.600005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.600005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.365744 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -193.624 Base-Backbone interact. energy: -0.078 local terms energy: -220.786111 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -597.882303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.613656 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -177.401 Base-Backbone interact. energy: -0.413 local terms energy: -205.973870 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 4.731 (S_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: 312 Temperature: 1.050000 Total energy: -616.740415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.740415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.952836 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -189.205 Base-Backbone interact. energy: -0.656 local terms energy: -217.140750 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -606.891719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.202820 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.453 local terms energy: -203.606520 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 3.311 (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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -587.230531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353253 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -191.332 Base-Backbone interact. energy: -0.320 local terms energy: -209.294022 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 3.123 (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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -491.131898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.131898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.921498 (E_RNA) where: Base-Base interactions energy: -316.087 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.364 local terms energy: -176.469756 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 1.790 (S_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: 312 Temperature: 1.250000 Total energy: -367.910825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.910825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.282959 (E_RNA) where: Base-Base interactions energy: -222.316 where: short stacking energy: -81.519 Base-Backbone interact. energy: 1.010 local terms energy: -147.976806 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -306.625559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.625559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.904101 (E_RNA) where: Base-Base interactions energy: -173.140 where: short stacking energy: -87.728 Base-Backbone interact. energy: -0.090 local terms energy: -133.673735 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -8.697 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -255.998935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.998935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.708723 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -61.577 Base-Backbone interact. energy: -0.779 local terms energy: -113.788157 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: 2.174 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -644.459015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.459015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.865740 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -189.423 Base-Backbone interact. energy: -0.234 local terms energy: -217.889319 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -633.562488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.562488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.510215 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -191.974 Base-Backbone interact. energy: -0.060 local terms energy: -223.930089 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: 1.948 (S_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: 313 Temperature: 1.000000 Total energy: -615.310784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.310784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.435705 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -183.363 Base-Backbone interact. energy: -0.317 local terms energy: -213.332474 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -600.713919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.491586 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -199.346 Base-Backbone interact. energy: -0.199 local terms energy: -207.086499 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -563.037843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.525937 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.199 local terms energy: -186.709017 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -546.067753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.016048 (E_RNA) where: Base-Base interactions energy: -370.243 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.205 local terms energy: -177.567130 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: 1.948 (S_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: 313 Temperature: 1.200000 Total energy: -492.924644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.924644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.731433 (E_RNA) where: Base-Base interactions energy: -331.583 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.686 local terms energy: -161.461798 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -39.764 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -378.080004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.293727 (E_RNA) where: Base-Base interactions energy: -232.090 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.439 local terms energy: -145.764209 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -320.883333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.883333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.989366 (E_RNA) where: Base-Base interactions energy: -182.105 where: short stacking energy: -79.559 Base-Backbone interact. energy: -0.706 local terms energy: -138.178456 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -16.955 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -304.980712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.980712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.913112 (E_RNA) where: Base-Base interactions energy: -186.916 where: short stacking energy: -87.531 Base-Backbone interact. energy: -1.022 local terms energy: -122.974838 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -636.894065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.894065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.562635 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -189.014 Base-Backbone interact. energy: -0.760 local terms energy: -219.848368 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -629.661973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.187286 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -187.997 Base-Backbone interact. energy: 1.168 local terms energy: -217.438833 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -63.094 Dist. restrs. and SS energy: 2.525 (S_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: 314 Temperature: 1.000000 Total energy: -615.475878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.475878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.787785 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -179.320 Base-Backbone interact. energy: -0.694 local terms energy: -209.217190 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -605.517494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.517494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131718 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -185.806 Base-Backbone interact. energy: -0.736 local terms energy: -205.872065 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -61.368 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -573.034719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815073 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -183.933 Base-Backbone interact. energy: -0.306 local terms energy: -200.646088 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -585.998401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945572 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -176.069 Base-Backbone interact. energy: 3.888 local terms energy: -207.753411 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -61.015 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -509.525418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.525418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.815459 (E_RNA) where: Base-Base interactions energy: -343.830 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.396 local terms energy: -166.590176 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -362.214698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.214698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318535 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -87.437 Base-Backbone interact. energy: 0.509 local terms energy: -158.414837 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -14.252 Dist. restrs. and SS energy: 2.104 (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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -301.981769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.981769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.943429 (E_RNA) where: Base-Base interactions energy: -184.785 where: short stacking energy: -88.613 Base-Backbone interact. energy: -1.681 local terms energy: -118.477177 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 2.962 (S_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: 314 Temperature: 1.350000 Total energy: -277.697961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.697961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.449604 (E_RNA) where: Base-Base interactions energy: -153.803 where: short stacking energy: -69.982 Base-Backbone interact. energy: -0.262 local terms energy: -124.384235 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -635.032521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.032521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.783356 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -179.173 Base-Backbone interact. energy: -0.496 local terms energy: -215.014588 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 2.751 (S_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: 315 Temperature: 0.950000 Total energy: -630.405639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.405639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.129241 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -181.160 Base-Backbone interact. energy: -0.854 local terms energy: -208.011096 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -623.518659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.518659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.848648 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -182.565 Base-Backbone interact. energy: -0.039 local terms energy: -216.460771 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -583.572742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.572742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783101 (E_RNA) where: Base-Base interactions energy: -389.383 where: short stacking energy: -165.894 Base-Backbone interact. energy: -1.047 local terms energy: -195.353060 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 2.210 (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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -571.011284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674087 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -168.587 Base-Backbone interact. energy: 1.199 local terms energy: -213.928315 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 6.663 (S_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: 315 Temperature: 1.150000 Total energy: -492.109343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.109343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.165336 (E_RNA) where: Base-Base interactions energy: -315.205 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.229 local terms energy: -177.732112 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 1.056 (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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -567.180748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.180748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.811281 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.277 local terms energy: -172.439789 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 1.631 (S_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: 315 Temperature: 1.250000 Total energy: -372.656729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.656729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.677356 (E_RNA) where: Base-Base interactions energy: -229.997 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.581 local terms energy: -142.098798 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -26.275 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: 315 Temperature: 1.300000 Total energy: -321.541188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.541188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.199640 (E_RNA) where: Base-Base interactions energy: -177.844 where: short stacking energy: -68.565 Base-Backbone interact. energy: 1.103 local terms energy: -148.459084 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -249.475495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.475495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.110837 (E_RNA) where: Base-Base interactions energy: -155.710 where: short stacking energy: -86.704 Base-Backbone interact. energy: 1.331 local terms energy: -97.732429 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -647.957142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.957142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.686997 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -192.408 Base-Backbone interact. energy: -1.021 local terms energy: -216.404182 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -631.410840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.410840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.952338 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -184.902 Base-Backbone interact. energy: -1.549 local terms energy: -211.352408 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -625.100363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.100363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.911161 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -176.646 Base-Backbone interact. energy: 0.515 local terms energy: -223.466785 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 2.811 (S_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: 316 Temperature: 1.050000 Total energy: -595.233173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.233173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119648 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -178.410 Base-Backbone interact. energy: -0.276 local terms energy: -207.888940 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 1.886 (S_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: 316 Temperature: 1.100000 Total energy: -603.969666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.134925 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -190.795 Base-Backbone interact. energy: 0.245 local terms energy: -213.357305 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -518.083163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682840 (E_RNA) where: Base-Base interactions energy: -350.605 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.591 local terms energy: -169.487666 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -556.554189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.636151 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -159.769 Base-Backbone interact. energy: 0.016 local terms energy: -188.078366 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 2.082 (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: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -361.841769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.841769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537814 (E_RNA) where: Base-Base interactions energy: -228.501 where: short stacking energy: -99.723 Base-Backbone interact. energy: 0.599 local terms energy: -134.636175 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -302.899714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.899714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.018197 (E_RNA) where: Base-Base interactions energy: -165.550 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.166 local terms energy: -139.301801 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -241.207435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.207435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.778747 (E_RNA) where: Base-Base interactions energy: -130.424 where: short stacking energy: -54.851 Base-Backbone interact. energy: -1.126 local terms energy: -116.228040 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: 2.314 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -654.088673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.088673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.767029 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -185.401 Base-Backbone interact. energy: -0.213 local terms energy: -227.070190 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 2.678 (S_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: 317 Temperature: 0.950000 Total energy: -621.408998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.408998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.861281 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -189.713 Base-Backbone interact. energy: -0.459 local terms energy: -200.486411 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -620.926578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.926578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.092534 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -186.419 Base-Backbone interact. energy: -0.186 local terms energy: -209.189858 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 2.166 (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: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -611.091069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.463456 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -188.883 Base-Backbone interact. energy: -0.034 local terms energy: -212.302889 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 2.372 (S_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: 317 Temperature: 1.100000 Total energy: -591.018387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354918 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.281 local terms energy: -196.100966 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -533.796134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.796134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847767 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.153 local terms energy: -193.907314 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 3.052 (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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -525.820510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.327210 (E_RNA) where: Base-Base interactions energy: -340.587 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.513 local terms energy: -187.227146 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -353.521423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.521423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.887754 (E_RNA) where: Base-Base interactions energy: -205.759 where: short stacking energy: -99.909 Base-Backbone interact. energy: -0.283 local terms energy: -149.845160 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -336.447453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.447453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.208338 (E_RNA) where: Base-Base interactions energy: -187.724 where: short stacking energy: -95.323 Base-Backbone interact. energy: -0.881 local terms energy: -152.603117 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -280.188067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.977913 (E_RNA) where: Base-Base interactions energy: -147.359 where: short stacking energy: -85.318 Base-Backbone interact. energy: 0.628 local terms energy: -138.246525 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -657.805673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.805673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.455102 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -195.974 Base-Backbone interact. energy: -0.383 local terms energy: -227.421813 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 2.649 (S_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: 318 Temperature: 0.950000 Total energy: -642.972708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.972708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.555029 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -184.143 Base-Backbone interact. energy: -0.386 local terms energy: -219.330914 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -627.821773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.821773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.877826 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -180.677 Base-Backbone interact. energy: -1.110 local terms energy: -219.295716 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -603.499844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.371248 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.248 local terms energy: -204.835184 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -56.137 Dist. restrs. and SS energy: 2.871 (S_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: 318 Temperature: 1.100000 Total energy: -585.701856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723632 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.138 local terms energy: -197.101358 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -54.429 Dist. restrs. and SS energy: 3.022 (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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -532.737807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.737807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.743873 (E_RNA) where: Base-Base interactions energy: -351.075 where: short stacking energy: -169.736 Base-Backbone interact. energy: -1.180 local terms energy: -182.489747 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -491.197843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.197843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.572158 (E_RNA) where: Base-Base interactions energy: -326.220 where: short stacking energy: -144.570 Base-Backbone interact. energy: 2.986 local terms energy: -170.338061 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -354.212138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.212138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.666441 (E_RNA) where: Base-Base interactions energy: -200.094 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.695 local terms energy: -157.876933 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -325.561554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.561554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.410746 (E_RNA) where: Base-Base interactions energy: -193.275 where: short stacking energy: -94.979 Base-Backbone interact. energy: -0.140 local terms energy: -132.995087 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -281.108493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.108493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.120427 (E_RNA) where: Base-Base interactions energy: -158.629 where: short stacking energy: -84.057 Base-Backbone interact. energy: -1.292 local terms energy: -124.199063 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 3.012 (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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -648.232178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.232178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.135542 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -186.618 Base-Backbone interact. energy: -0.251 local terms energy: -227.583277 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -629.813115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.813115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.150620 (E_RNA) where: Base-Base interactions energy: -407.299 where: short stacking energy: -208.807 Base-Backbone interact. energy: -0.078 local terms energy: -224.773528 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 2.338 (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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -623.406437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.406437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.406411 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -178.362 Base-Backbone interact. energy: -0.252 local terms energy: -206.307086 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -604.908986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.908986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.360475 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.375 local terms energy: -211.504336 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -594.880400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084451 (E_RNA) where: Base-Base interactions energy: -380.210 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.324 local terms energy: -217.550449 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -60.683 Dist. restrs. and SS energy: 3.204 (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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -528.541020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.541020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.568615 (E_RNA) where: Base-Base interactions energy: -352.810 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.790 local terms energy: -176.968429 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -449.025994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.025994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.533249 (E_RNA) where: Base-Base interactions energy: -296.985 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.542 local terms energy: -154.005685 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -327.022252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.022252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.613970 (E_RNA) where: Base-Base interactions energy: -191.346 where: short stacking energy: -88.780 Base-Backbone interact. energy: 1.058 local terms energy: -139.326215 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -325.375147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.375147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.011383 (E_RNA) where: Base-Base interactions energy: -193.329 where: short stacking energy: -84.304 Base-Backbone interact. energy: -0.585 local terms energy: -134.097286 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 2.636 (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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -294.066699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.066699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.650416 (E_RNA) where: Base-Base interactions energy: -178.595 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.900 local terms energy: -115.155541 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -656.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.020976 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -207.833 Base-Backbone interact. energy: -0.800 local terms energy: -224.163785 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -628.278599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.278599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.341280 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -201.580 Base-Backbone interact. energy: -0.205 local terms energy: -208.445290 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 2.063 (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: 320 Temperature: 1.000000 Total energy: -615.838143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.838143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.465251 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -182.472 Base-Backbone interact. energy: -0.068 local terms energy: -197.944140 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 2.627 (S_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: 320 Temperature: 1.050000 Total energy: -604.182280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.300935 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -186.930 Base-Backbone interact. energy: -0.138 local terms energy: -198.149964 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -60.339 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -587.960929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570051 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.137 local terms energy: -199.578901 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -64.592 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -488.850866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.125032 (E_RNA) where: Base-Base interactions energy: -297.963 where: short stacking energy: -144.685 Base-Backbone interact. energy: -1.342 local terms energy: -191.819728 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -423.026116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.026116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.393034 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.146 local terms energy: -153.287118 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -330.269286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.269286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.163416 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -96.054 Base-Backbone interact. energy: 1.913 local terms energy: -143.003229 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 1.894 (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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -293.136373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.136373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.186276 (E_RNA) where: Base-Base interactions energy: -146.052 where: short stacking energy: -66.652 Base-Backbone interact. energy: -0.597 local terms energy: -146.536550 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -4.680 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -335.853600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.853600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.114419 (E_RNA) where: Base-Base interactions energy: -221.222 where: short stacking energy: -84.668 Base-Backbone interact. energy: 0.790 local terms energy: -115.681946 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: 1.076 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -651.881774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.881774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.437831 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -198.943 Base-Backbone interact. energy: 2.212 local terms energy: -231.741286 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -67.932 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -633.943108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.943108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.415365 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -190.435 Base-Backbone interact. energy: -0.782 local terms energy: -211.620984 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -56.191 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -629.807611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.807611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.863469 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -207.672 Base-Backbone interact. energy: -0.580 local terms energy: -210.880095 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -607.130395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.376358 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -172.503 Base-Backbone interact. energy: 1.545 local terms energy: -196.625977 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 2.246 (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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -572.893386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039556 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.139 local terms energy: -197.698834 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 2.146 (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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -489.795171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.795171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560833 (E_RNA) where: Base-Base interactions energy: -309.958 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.225 local terms energy: -182.378269 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -458.146260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.146260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.446214 (E_RNA) where: Base-Base interactions energy: -276.273 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.388 local terms energy: -183.784836 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 2.300 (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: 321 Temperature: 1.250000 Total energy: -345.388579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.388579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.489424 (E_RNA) where: Base-Base interactions energy: -220.710 where: short stacking energy: -100.559 Base-Backbone interact. energy: -1.053 local terms energy: -124.727258 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -322.761031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.761031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.764568 (E_RNA) where: Base-Base interactions energy: -198.799 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.759 local terms energy: -126.206300 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -348.893845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.893845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.109133 (E_RNA) where: Base-Base interactions energy: -227.361 where: short stacking energy: -94.143 Base-Backbone interact. energy: -2.158 local terms energy: -119.589896 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -11.108 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: 322 Temperature: 0.900000 Total energy: -650.780072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.780072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.281170 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -201.025 Base-Backbone interact. energy: -0.214 local terms energy: -218.353460 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -644.832206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.832206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.450635 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -200.303 Base-Backbone interact. energy: 0.103 local terms energy: -212.948422 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -60.925 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -616.798851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.798851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575029 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -188.133 Base-Backbone interact. energy: 0.060 local terms energy: -218.944774 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -587.316651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468522 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.332 local terms energy: -196.248827 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 2.152 (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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -590.200824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045266 (E_RNA) where: Base-Base interactions energy: -385.432 where: short stacking energy: -182.698 Base-Backbone interact. energy: -0.429 local terms energy: -205.184559 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -470.432840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.432840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.221650 (E_RNA) where: Base-Base interactions energy: -300.846 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.205 local terms energy: -171.171142 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -419.511956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.511956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.934747 (E_RNA) where: Base-Base interactions energy: -273.479 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.286 local terms energy: -147.170094 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -370.963465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.963465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.516068 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -107.043 Base-Backbone interact. energy: 3.655 local terms energy: -161.641946 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -354.175696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.175696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.181900 (E_RNA) where: Base-Base interactions energy: -214.015 where: short stacking energy: -98.763 Base-Backbone interact. energy: -1.770 local terms energy: -138.396291 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -12.311 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -278.509704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.509704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.435938 (E_RNA) where: Base-Base interactions energy: -154.011 where: short stacking energy: -61.640 Base-Backbone interact. energy: 1.125 local terms energy: -129.550275 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -640.122025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.122025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.890766 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -185.728 Base-Backbone interact. energy: -0.679 local terms energy: -208.711360 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -647.818573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.818573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.823994 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -189.096 Base-Backbone interact. energy: -0.004 local terms energy: -224.420935 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: 2.005 (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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -626.142145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.142145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.591516 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.317 local terms energy: -218.522275 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -607.834974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839593 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -198.381 Base-Backbone interact. energy: 0.769 local terms energy: -197.656980 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 2.005 (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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -575.596247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332136 (E_RNA) where: Base-Base interactions energy: -378.874 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.172 local terms energy: -199.285810 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -475.581730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.581730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.476292 (E_RNA) where: Base-Base interactions energy: -305.936 where: short stacking energy: -141.136 Base-Backbone interact. energy: 1.572 local terms energy: -174.111730 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -405.490544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.490544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.255713 (E_RNA) where: Base-Base interactions energy: -250.208 where: short stacking energy: -106.247 Base-Backbone interact. energy: -2.715 local terms energy: -155.332808 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -406.101333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.101333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.006615 (E_RNA) where: Base-Base interactions energy: -241.434 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.572 local terms energy: -166.000327 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 1.905 (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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -296.606504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.606504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.761386 (E_RNA) where: Base-Base interactions energy: -182.499 where: short stacking energy: -94.981 Base-Backbone interact. energy: -0.454 local terms energy: -113.808738 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -280.465220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.465220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.391564 (E_RNA) where: Base-Base interactions energy: -160.326 where: short stacking energy: -73.072 Base-Backbone interact. energy: 2.175 local terms energy: -123.240241 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -665.079534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.079534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.284585 (E_RNA) where: Base-Base interactions energy: -460.693 where: short stacking energy: -201.312 Base-Backbone interact. energy: -0.632 local terms energy: -206.960379 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 3.205 (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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -637.756995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.756995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.985443 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -187.775 Base-Backbone interact. energy: -1.519 local terms energy: -218.432909 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -622.315838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.914562 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -195.045 Base-Backbone interact. energy: -0.256 local terms energy: -210.317903 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -601.660952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836123 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -181.971 Base-Backbone interact. energy: -0.127 local terms energy: -195.088177 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -57.018 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -572.609990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486504 (E_RNA) where: Base-Base interactions energy: -380.242 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.442 local terms energy: -194.802745 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 2.877 (S_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: 324 Temperature: 1.150000 Total energy: -503.777876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.777876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.982164 (E_RNA) where: Base-Base interactions energy: -330.825 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.816 local terms energy: -174.340957 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -384.105706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.105706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947034 (E_RNA) where: Base-Base interactions energy: -230.995 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.745 local terms energy: -155.207284 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -365.654218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.503792 (E_RNA) where: Base-Base interactions energy: -240.524 where: short stacking energy: -89.181 Base-Backbone interact. energy: -0.690 local terms energy: -126.289919 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -311.350535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.350535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.680900 (E_RNA) where: Base-Base interactions energy: -184.659 where: short stacking energy: -84.263 Base-Backbone interact. energy: 0.873 local terms energy: -127.894468 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -268.944886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.944886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.176797 (E_RNA) where: Base-Base interactions energy: -142.415 where: short stacking energy: -72.319 Base-Backbone interact. energy: 0.192 local terms energy: -126.953872 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -663.466840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.466840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.866716 (E_RNA) where: Base-Base interactions energy: -447.954 where: short stacking energy: -204.086 Base-Backbone interact. energy: -1.341 local terms energy: -216.571848 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -639.170829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.170829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.246202 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -196.314 Base-Backbone interact. energy: -0.134 local terms energy: -216.540177 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 2.075 (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: 325 Temperature: 1.000000 Total energy: -619.647695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.647695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.675495 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -183.973 Base-Backbone interact. energy: -0.131 local terms energy: -208.895766 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -607.902310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.902310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.523711 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.934 local terms energy: -207.453169 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -579.077138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.077138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.902776 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -180.365 Base-Backbone interact. energy: -0.569 local terms energy: -209.303592 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 2.826 (S_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: 325 Temperature: 1.150000 Total energy: -456.148710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.148710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.334666 (E_RNA) where: Base-Base interactions energy: -300.549 where: short stacking energy: -125.782 Base-Backbone interact. energy: 2.947 local terms energy: -160.732524 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -401.728204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.119929 (E_RNA) where: Base-Base interactions energy: -236.330 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.468 local terms energy: -165.322475 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -364.027710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.270742 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.657 local terms energy: -147.893414 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -292.240687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.240687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.335073 (E_RNA) where: Base-Base interactions energy: -162.349 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.701 local terms energy: -130.285285 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -223.699023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.699023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.764106 (E_RNA) where: Base-Base interactions energy: -116.003 where: short stacking energy: -52.069 Base-Backbone interact. energy: -1.608 local terms energy: -112.153177 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -668.306473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.306473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.652220 (E_RNA) where: Base-Base interactions energy: -446.569 where: short stacking energy: -193.892 Base-Backbone interact. energy: -0.643 local terms energy: -222.440196 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -68.287 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -638.347472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.347472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.060154 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -186.681 Base-Backbone interact. energy: -0.280 local terms energy: -218.729025 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. 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: -621.366938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.366938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.147946 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -200.138 Base-Backbone interact. energy: -0.051 local terms energy: -222.608739 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -608.600456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.600456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.857114 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -187.038 Base-Backbone interact. energy: 0.234 local terms energy: -204.090110 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -580.737102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515476 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -173.723 Base-Backbone interact. energy: 2.069 local terms energy: -195.181997 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 1.778 (S_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: -477.939625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.939625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.276161 (E_RNA) where: Base-Base interactions energy: -310.186 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.354 local terms energy: -169.735669 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -345.953886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.953886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.099581 (E_RNA) where: Base-Base interactions energy: -191.119 where: short stacking energy: -88.917 Base-Backbone interact. energy: -1.733 local terms energy: -153.247070 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -383.046024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.046024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562480 (E_RNA) where: Base-Base interactions energy: -239.689 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.724 local terms energy: -143.148895 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -284.728203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.728203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.828054 (E_RNA) where: Base-Base interactions energy: -157.818 where: short stacking energy: -83.051 Base-Backbone interact. energy: -0.561 local terms energy: -126.448989 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -275.570289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.570289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.683403 (E_RNA) where: Base-Base interactions energy: -146.442 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.357 local terms energy: -128.884498 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -641.064627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.064627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.223725 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -186.974 Base-Backbone interact. energy: 1.070 local terms energy: -207.116408 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 3.159 (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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -636.058120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.058120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.157089 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -181.034 Base-Backbone interact. energy: -0.487 local terms energy: -220.696773 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -609.130620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.130620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.044245 (E_RNA) where: Base-Base interactions energy: -405.730 where: short stacking energy: -192.243 Base-Backbone interact. energy: -0.024 local terms energy: -205.290368 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -606.982474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.982474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.830651 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -170.796 Base-Backbone interact. energy: -2.210 local terms energy: -197.696878 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -568.960888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745958 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -172.470 Base-Backbone interact. energy: -1.360 local terms energy: -194.079934 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 4.785 (S_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: -486.503087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.503087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.584671 (E_RNA) where: Base-Base interactions energy: -320.404 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.534 local terms energy: -167.645806 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 2.082 (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: 327 Temperature: 1.200000 Total energy: -327.877501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.877501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.065577 (E_RNA) where: Base-Base interactions energy: -187.930 where: short stacking energy: -89.353 Base-Backbone interact. energy: 0.110 local terms energy: -140.246003 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -10.598 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: 327 Temperature: 1.250000 Total energy: -358.855222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.855222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.262701 (E_RNA) where: Base-Base interactions energy: -225.970 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.875 local terms energy: -132.417887 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -16.383 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: 327 Temperature: 1.300000 Total energy: -296.063127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.063127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.404076 (E_RNA) where: Base-Base interactions energy: -154.301 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.146 local terms energy: -143.957805 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -299.160504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.160504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.170246 (E_RNA) where: Base-Base interactions energy: -174.210 where: short stacking energy: -80.484 Base-Backbone interact. energy: 2.432 local terms energy: -127.392501 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -12.607 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: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -634.097263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.097263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.301849 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -185.061 Base-Backbone interact. energy: -1.535 local terms energy: -219.075633 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -648.554573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.554573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.558333 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -200.012 Base-Backbone interact. energy: -0.682 local terms energy: -217.930158 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 2.004 (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: 328 Temperature: 1.000000 Total energy: -616.287290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.287290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.469443 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -184.742 Base-Backbone interact. energy: -0.283 local terms energy: -205.741218 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -59.868 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -601.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.858038 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -198.532 Base-Backbone interact. energy: -0.064 local terms energy: -186.256492 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -595.082107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.072695 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -181.557 Base-Backbone interact. energy: -0.601 local terms energy: -205.967755 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 4.991 (S_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: -506.526432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.526432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.040589 (E_RNA) where: Base-Base interactions energy: -333.523 where: short stacking energy: -140.359 Base-Backbone interact. energy: -1.704 local terms energy: -173.813563 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 2.514 (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: 328 Temperature: 1.200000 Total energy: -357.369053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.369053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.563989 (E_RNA) where: Base-Base interactions energy: -229.257 where: short stacking energy: -94.027 Base-Backbone interact. energy: -1.032 local terms energy: -127.274961 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -336.671939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.671939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.595573 (E_RNA) where: Base-Base interactions energy: -199.024 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.503 local terms energy: -139.068612 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -350.537136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.653276 (E_RNA) where: Base-Base interactions energy: -211.436 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.714 local terms energy: -138.503260 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -23.937 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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -288.438315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.438315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.681473 (E_RNA) where: Base-Base interactions energy: -158.312 where: short stacking energy: -72.532 Base-Backbone interact. energy: 0.007 local terms energy: -130.375918 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -647.850090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.850090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.209624 (E_RNA) where: Base-Base interactions energy: -429.983 where: short stacking energy: -206.371 Base-Backbone interact. energy: -0.034 local terms energy: -220.192553 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -647.728787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.728787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.467515 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -191.223 Base-Backbone interact. energy: -0.032 local terms energy: -228.463306 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -65.140 Dist. restrs. and SS energy: 2.739 (S_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: 329 Temperature: 1.000000 Total energy: -637.317604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.317604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.090381 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -196.336 Base-Backbone interact. energy: -1.799 local terms energy: -219.020055 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -65.508 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -596.691046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.691046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859168 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -176.215 Base-Backbone interact. energy: -0.472 local terms energy: -213.186714 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -556.890971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.890971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412041 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.182 local terms energy: -178.710844 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 2.521 (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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -510.500628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.500628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.226482 (E_RNA) where: Base-Base interactions energy: -334.560 where: short stacking energy: -155.615 Base-Backbone interact. energy: 0.056 local terms energy: -177.721889 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -389.863052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.863052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.904172 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -109.435 Base-Backbone interact. energy: 1.376 local terms energy: -143.690566 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -397.785501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.785501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.118017 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -118.575 Base-Backbone interact. energy: -1.080 local terms energy: -162.295595 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -330.337018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.337018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.082155 (E_RNA) where: Base-Base interactions energy: -207.027 where: short stacking energy: -101.729 Base-Backbone interact. energy: 0.308 local terms energy: -125.362458 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -267.003514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.003514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.516269 (E_RNA) where: Base-Base interactions energy: -137.207 where: short stacking energy: -56.220 Base-Backbone interact. energy: -0.579 local terms energy: -129.729406 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -641.595236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.595236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.894647 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -184.338 Base-Backbone interact. energy: -0.343 local terms energy: -211.178837 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -60.405 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -638.339567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.339567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.930099 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -194.542 Base-Backbone interact. energy: -0.401 local terms energy: -209.850445 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -628.635382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.635382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.650172 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -188.257 Base-Backbone interact. energy: 0.693 local terms energy: -214.367155 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: 5.015 (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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -606.523868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498352 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -182.911 Base-Backbone interact. energy: 0.001 local terms energy: -198.489593 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -577.621507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.567003 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -178.046 Base-Backbone interact. energy: -1.406 local terms energy: -185.878389 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -57.579 Dist. restrs. and SS energy: 2.945 (S_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: 330 Temperature: 1.150000 Total energy: -533.165340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.970903 (E_RNA) where: Base-Base interactions energy: -353.794 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.196 local terms energy: -180.981359 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 1.806 (S_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: 330 Temperature: 1.200000 Total energy: -410.379779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.379779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.379779 (E_RNA) where: Base-Base interactions energy: -256.730 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.879 local terms energy: -152.770789 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -390.997324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.997324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.588447 (E_RNA) where: Base-Base interactions energy: -240.979 where: short stacking energy: -104.880 Base-Backbone interact. energy: 0.269 local terms energy: -150.878214 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -26.739 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: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -356.739163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.739163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.008353 (E_RNA) where: Base-Base interactions energy: -218.816 where: short stacking energy: -95.191 Base-Backbone interact. energy: 6.686 local terms energy: -146.878679 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 2.269 (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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -295.971582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.971582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.807779 (E_RNA) where: Base-Base interactions energy: -170.516 where: short stacking energy: -84.110 Base-Backbone interact. energy: -1.337 local terms energy: -124.954274 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -643.821274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.821274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.302333 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -200.006 Base-Backbone interact. energy: -0.507 local terms energy: -210.794765 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -607.804824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.877605 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -187.004 Base-Backbone interact. energy: -0.543 local terms energy: -207.434932 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -57.493 Dist. restrs. and SS energy: 5.073 (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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -620.047874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.047874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.563864 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -194.685 Base-Backbone interact. energy: -0.104 local terms energy: -215.764234 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -594.382126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637021 (E_RNA) where: Base-Base interactions energy: -374.288 where: short stacking energy: -173.029 Base-Backbone interact. energy: 0.859 local terms energy: -223.208134 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -604.030576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650397 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -182.966 Base-Backbone interact. energy: -0.719 local terms energy: -212.794903 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 3.620 (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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -542.038197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.038197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418205 (E_RNA) where: Base-Base interactions energy: -363.026 where: short stacking energy: -164.584 Base-Backbone interact. energy: -1.418 local terms energy: -181.973828 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -394.776089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.776089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.297626 (E_RNA) where: Base-Base interactions energy: -244.220 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.659 local terms energy: -150.418028 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -20.727 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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -415.325290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.325290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.533549 (E_RNA) where: Base-Base interactions energy: -267.750 where: short stacking energy: -107.103 Base-Backbone interact. energy: -1.105 local terms energy: -146.678197 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -25.079 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: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -348.319752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.319752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.294744 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.981 local terms energy: -131.661346 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 1.975 (S_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: 331 Temperature: 1.350000 Total energy: -310.692795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.692795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.644387 (E_RNA) where: Base-Base interactions energy: -190.188 where: short stacking energy: -93.440 Base-Backbone interact. energy: 0.257 local terms energy: -122.714237 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 1.952 (S_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: 332 Temperature: 0.900000 Total energy: -658.422146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.422146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.581659 (E_RNA) where: Base-Base interactions energy: -452.564 where: short stacking energy: -203.803 Base-Backbone interact. energy: -0.556 local terms energy: -207.461875 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -639.555217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.555217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.451830 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -198.441 Base-Backbone interact. energy: 0.400 local terms energy: -228.839298 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: 4.897 (S_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: 332 Temperature: 1.000000 Total energy: -615.381905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.381905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.949866 (E_RNA) where: Base-Base interactions energy: -396.761 where: short stacking energy: -183.155 Base-Backbone interact. energy: -0.530 local terms energy: -220.659440 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -593.075475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477214 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -183.342 Base-Backbone interact. energy: -0.109 local terms energy: -205.403768 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -580.741756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.741756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.570978 (E_RNA) where: Base-Base interactions energy: -373.727 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.875 local terms energy: -206.968729 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -576.026010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585731 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -167.548 Base-Backbone interact. energy: 0.806 local terms energy: -181.537852 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -442.153289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.153289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.781141 (E_RNA) where: Base-Base interactions energy: -299.594 where: short stacking energy: -114.492 Base-Backbone interact. energy: 1.034 local terms energy: -148.221011 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -354.298283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.298283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.798826 (E_RNA) where: Base-Base interactions energy: -201.059 where: short stacking energy: -93.936 Base-Backbone interact. energy: -1.783 local terms energy: -151.956520 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -378.816727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.816727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.306578 (E_RNA) where: Base-Base interactions energy: -236.615 where: short stacking energy: -107.930 Base-Backbone interact. energy: -0.287 local terms energy: -143.404332 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -300.859323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.859323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.699398 (E_RNA) where: Base-Base interactions energy: -173.152 where: short stacking energy: -81.752 Base-Backbone interact. energy: -0.855 local terms energy: -132.692871 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -655.060403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.060403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.434556 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -202.936 Base-Backbone interact. energy: -0.115 local terms energy: -232.433843 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -629.970587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.970587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.019676 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -192.998 Base-Backbone interact. energy: 1.083 local terms energy: -214.524936 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -65.791 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -623.691646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.691646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.162823 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -187.970 Base-Backbone interact. energy: -0.489 local terms energy: -226.743953 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -602.368397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642987 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -183.817 Base-Backbone interact. energy: -0.816 local terms energy: -213.359723 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -561.758944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525670 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -160.986 Base-Backbone interact. energy: -1.276 local terms energy: -194.691912 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -538.610692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.610692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.118620 (E_RNA) where: Base-Base interactions energy: -344.802 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.596 local terms energy: -195.720132 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -471.502821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.502821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.757784 (E_RNA) where: Base-Base interactions energy: -311.139 where: short stacking energy: -127.911 Base-Backbone interact. energy: -0.812 local terms energy: -160.807382 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -377.195665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.195665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.525571 (E_RNA) where: Base-Base interactions energy: -218.014 where: short stacking energy: -93.043 Base-Backbone interact. energy: -0.178 local terms energy: -160.333829 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -311.793057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.793057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.893055 (E_RNA) where: Base-Base interactions energy: -175.999 where: short stacking energy: -83.153 Base-Backbone interact. energy: 1.674 local terms energy: -137.567554 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -290.117592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.117592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.656709 (E_RNA) where: Base-Base interactions energy: -171.438 where: short stacking energy: -79.636 Base-Backbone interact. energy: -1.284 local terms energy: -119.934232 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -656.398610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.398610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.354795 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -193.207 Base-Backbone interact. energy: -0.137 local terms energy: -226.182597 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 2.956 (S_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: 334 Temperature: 0.950000 Total energy: -639.781988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.781988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.239109 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -201.372 Base-Backbone interact. energy: -0.131 local terms energy: -228.434288 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -69.415 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -614.541333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.541333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.401259 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -189.213 Base-Backbone interact. energy: -0.077 local terms energy: -219.854669 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -615.338525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.338525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.565084 (E_RNA) where: Base-Base interactions energy: -398.533 where: short stacking energy: -181.601 Base-Backbone interact. energy: -0.006 local terms energy: -219.025872 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 2.227 (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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -559.139626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.139626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.326108 (E_RNA) where: Base-Base interactions energy: -372.408 where: short stacking energy: -172.525 Base-Backbone interact. energy: 0.959 local terms energy: -189.876740 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: 2.186 (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: 334 Temperature: 1.150000 Total energy: -580.908385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127336 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.143 local terms energy: -185.883418 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 2.219 (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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -434.635043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.635043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.936802 (E_RNA) where: Base-Base interactions energy: -287.803 where: short stacking energy: -127.259 Base-Backbone interact. energy: -0.477 local terms energy: -146.657254 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -22.801 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: 334 Temperature: 1.250000 Total energy: -361.943789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.069943 (E_RNA) where: Base-Base interactions energy: -210.173 where: short stacking energy: -109.516 Base-Backbone interact. energy: -0.552 local terms energy: -153.345712 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 2.126 (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: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -304.357272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.357272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.512832 (E_RNA) where: Base-Base interactions energy: -169.374 where: short stacking energy: -79.139 Base-Backbone interact. energy: 0.384 local terms energy: -135.523515 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -12.027 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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -287.817208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.817208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.826343 (E_RNA) where: Base-Base interactions energy: -156.971 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.448 local terms energy: -130.407288 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -14.348 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -640.443208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.443208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.615504 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -191.073 Base-Backbone interact. energy: -0.518 local terms energy: -217.099468 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: 2.172 (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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -648.697664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.697664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.825104 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -200.874 Base-Backbone interact. energy: -1.015 local terms energy: -229.941933 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -71.763 Dist. restrs. and SS energy: 2.127 (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: 335 Temperature: 1.000000 Total energy: -603.387011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.387011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080380 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.196 local terms energy: -199.494516 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -601.903818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.903818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735350 (E_RNA) where: Base-Base interactions energy: -399.494 where: short stacking energy: -180.641 Base-Backbone interact. energy: -0.943 local terms energy: -203.298166 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -591.112125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697254 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.808 local terms energy: -193.752996 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -569.836856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.836856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837627 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.021 local terms energy: -201.346519 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -461.047672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.047672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.341666 (E_RNA) where: Base-Base interactions energy: -295.897 where: short stacking energy: -127.558 Base-Backbone interact. energy: 0.418 local terms energy: -165.862523 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -318.795801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.795801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.853309 (E_RNA) where: Base-Base interactions energy: -179.917 where: short stacking energy: -95.359 Base-Backbone interact. energy: -0.554 local terms energy: -138.383072 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -363.114928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.114928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.148186 (E_RNA) where: Base-Base interactions energy: -213.883 where: short stacking energy: -101.274 Base-Backbone interact. energy: -1.295 local terms energy: -150.969707 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -271.266332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.266332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.343615 (E_RNA) where: Base-Base interactions energy: -137.616 where: short stacking energy: -72.956 Base-Backbone interact. energy: -0.322 local terms energy: -137.405761 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -641.726913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.726913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.697566 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -195.515 Base-Backbone interact. energy: 1.057 local terms energy: -228.821084 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 1.971 (S_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: 336 Temperature: 0.950000 Total energy: -637.957973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.957973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.660767 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -186.607 Base-Backbone interact. energy: 0.247 local terms energy: -212.128048 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -631.267365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.267365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.775187 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -191.876 Base-Backbone interact. energy: -0.044 local terms energy: -220.820047 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -62.455 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -585.231070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.231070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675498 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -187.072 Base-Backbone interact. energy: -0.117 local terms energy: -198.387994 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 2.444 (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: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.248659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.248659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945527 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -167.410 Base-Backbone interact. energy: 0.398 local terms energy: -201.019605 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -578.505701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233485 (E_RNA) where: Base-Base interactions energy: -386.021 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.606 local terms energy: -194.606714 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -52.061 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -478.670971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.670971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.427485 (E_RNA) where: Base-Base interactions energy: -325.798 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.397 local terms energy: -153.232747 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -28.625 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: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -323.300369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.300369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.619231 (E_RNA) where: Base-Base interactions energy: -196.775 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.318 local terms energy: -126.525997 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -314.670774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.670774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.826596 (E_RNA) where: Base-Base interactions energy: -184.430 where: short stacking energy: -80.099 Base-Backbone interact. energy: -0.584 local terms energy: -131.812856 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 2.156 (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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -285.207822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.207822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.747254 (E_RNA) where: Base-Base interactions energy: -164.947 where: short stacking energy: -68.326 Base-Backbone interact. energy: 0.057 local terms energy: -121.856541 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -648.501864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.501864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.665418 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -204.208 Base-Backbone interact. energy: -0.265 local terms energy: -229.924303 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -634.515233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.515233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.028893 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -190.593 Base-Backbone interact. energy: -0.372 local terms energy: -214.169636 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -615.616822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.616822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.951527 (E_RNA) where: Base-Base interactions energy: -402.426 where: short stacking energy: -194.942 Base-Backbone interact. energy: -0.091 local terms energy: -215.434688 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -599.795362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810422 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -194.135 Base-Backbone interact. energy: -0.034 local terms energy: -209.939785 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 3.015 (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: 337 Temperature: 1.100000 Total energy: -578.519015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351634 (E_RNA) where: Base-Base interactions energy: -378.461 where: short stacking energy: -188.127 Base-Backbone interact. energy: -0.208 local terms energy: -202.682714 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -574.689156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164935 (E_RNA) where: Base-Base interactions energy: -376.475 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.342 local terms energy: -200.348325 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -423.565383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.565383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.862295 (E_RNA) where: Base-Base interactions energy: -268.168 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.670 local terms energy: -155.024046 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -26.550 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -336.293115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.293115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.437991 (E_RNA) where: Base-Base interactions energy: -188.653 where: short stacking energy: -87.997 Base-Backbone interact. energy: 6.809 local terms energy: -154.593854 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -315.095463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.095463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.108269 (E_RNA) where: Base-Base interactions energy: -188.776 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.847 local terms energy: -127.485334 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 2.013 (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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -303.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.394913 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.879 local terms energy: -143.851654 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 5.362 (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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -638.804384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.804384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.567400 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -183.962 Base-Backbone interact. energy: 1.225 local terms energy: -208.373172 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 1.763 (S_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: 338 Temperature: 0.950000 Total energy: -644.404064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.404064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.240788 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -191.880 Base-Backbone interact. energy: -0.214 local terms energy: -222.086843 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -621.637083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.637083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.560861 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -183.734 Base-Backbone interact. energy: -0.113 local terms energy: -221.801388 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -618.399354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.399354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.254149 (E_RNA) where: Base-Base interactions energy: -423.314 where: short stacking energy: -183.031 Base-Backbone interact. energy: -0.291 local terms energy: -196.649232 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. 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: -584.101177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201911 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -190.127 Base-Backbone interact. energy: 3.125 local terms energy: -188.266626 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -567.306851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409759 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -152.101 Base-Backbone interact. energy: -1.159 local terms energy: -180.766877 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -451.470699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.470699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.655434 (E_RNA) where: Base-Base interactions energy: -291.725 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.201 local terms energy: -159.729538 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -30.346 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: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -357.867017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.867017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.016297 (E_RNA) where: Base-Base interactions energy: -204.793 where: short stacking energy: -92.190 Base-Backbone interact. energy: -0.140 local terms energy: -154.083669 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 1.149 (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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -310.817342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.817342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.301085 (E_RNA) where: Base-Base interactions energy: -156.141 where: short stacking energy: -67.679 Base-Backbone interact. energy: 0.560 local terms energy: -157.719920 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -263.780263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.780263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601658 (E_RNA) where: Base-Base interactions energy: -150.771 where: short stacking energy: -54.156 Base-Backbone interact. energy: -1.100 local terms energy: -116.731091 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -647.216906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.216906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.550142 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -192.999 Base-Backbone interact. energy: 0.678 local terms energy: -219.478875 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 2.333 (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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -633.017623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.017623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.101969 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -180.744 Base-Backbone interact. energy: 0.055 local terms energy: -214.787900 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -617.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.313018 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -194.186 Base-Backbone interact. energy: -0.140 local terms energy: -221.919657 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -68.642 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -599.205807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.175727 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.849 local terms energy: -197.964447 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -600.064987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123186 (E_RNA) where: Base-Base interactions energy: -404.467 where: short stacking energy: -175.621 Base-Backbone interact. energy: 0.365 local terms energy: -198.020849 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -560.195382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793164 (E_RNA) where: Base-Base interactions energy: -371.800 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.232 local terms energy: -190.761695 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -435.575343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.575343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.953627 (E_RNA) where: Base-Base interactions energy: -268.826 where: short stacking energy: -116.428 Base-Backbone interact. energy: -0.116 local terms energy: -167.011480 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -30.793 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -317.892849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.892849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.979823 (E_RNA) where: Base-Base interactions energy: -196.887 where: short stacking energy: -88.413 Base-Backbone interact. energy: 0.259 local terms energy: -123.351469 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 2.087 (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: 339 Temperature: 1.300000 Total energy: -337.958932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.958932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.345483 (E_RNA) where: Base-Base interactions energy: -185.656 where: short stacking energy: -84.567 Base-Backbone interact. energy: -0.526 local terms energy: -154.164234 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -242.904984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.904984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.168843 (E_RNA) where: Base-Base interactions energy: -137.527 where: short stacking energy: -69.906 Base-Backbone interact. energy: 4.201 local terms energy: -110.843071 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -9.927 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -649.193384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.193384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.034716 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -197.461 Base-Backbone interact. energy: 0.585 local terms energy: -223.483493 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: 2.841 (S_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: 340 Temperature: 0.950000 Total energy: -643.317411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.317411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.071029 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -189.122 Base-Backbone interact. energy: 0.027 local terms energy: -222.337793 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -621.523330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.523330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.640218 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -182.565 Base-Backbone interact. energy: -0.356 local terms energy: -213.402806 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 1.117 (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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -605.839005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.839005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878739 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -185.794 Base-Backbone interact. energy: -0.192 local terms energy: -199.991183 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -578.877945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.877945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.275034 (E_RNA) where: Base-Base interactions energy: -392.732 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.837 local terms energy: -187.705851 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -573.901375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800116 (E_RNA) where: Base-Base interactions energy: -367.840 where: short stacking energy: -180.947 Base-Backbone interact. energy: -0.157 local terms energy: -207.803074 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -409.986761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.986761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.114831 (E_RNA) where: Base-Base interactions energy: -281.627 where: short stacking energy: -106.077 Base-Backbone interact. energy: 0.366 local terms energy: -128.854197 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -319.068218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.068218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.419689 (E_RNA) where: Base-Base interactions energy: -189.905 where: short stacking energy: -91.106 Base-Backbone interact. energy: 3.202 local terms energy: -134.716989 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -295.033229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.033229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.028468 (E_RNA) where: Base-Base interactions energy: -172.615 where: short stacking energy: -65.783 Base-Backbone interact. energy: 1.696 local terms energy: -126.109096 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -271.320736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.320736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.154282 (E_RNA) where: Base-Base interactions energy: -145.518 where: short stacking energy: -66.759 Base-Backbone interact. energy: -0.700 local terms energy: -125.936169 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -6.158 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -639.459116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.459116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.607770 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -186.389 Base-Backbone interact. energy: -0.130 local terms energy: -227.291258 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -65.785 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: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -632.034265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.034265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.976515 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -194.899 Base-Backbone interact. energy: -1.391 local terms energy: -211.683157 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -619.681832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.681832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.223602 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -187.664 Base-Backbone interact. energy: 0.142 local terms energy: -212.624149 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -615.997641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.997641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267950 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -193.733 Base-Backbone interact. energy: -0.404 local terms energy: -201.422628 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -60.366 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -580.953345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502211 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.267 local terms energy: -202.479751 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -424.093989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.093989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.288089 (E_RNA) where: Base-Base interactions energy: -272.070 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.501 local terms energy: -151.717163 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -498.748279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.748279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.026786 (E_RNA) where: Base-Base interactions energy: -317.992 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.679 local terms energy: -182.355163 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -318.919236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.919236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.882521 (E_RNA) where: Base-Base interactions energy: -187.487 where: short stacking energy: -84.017 Base-Backbone interact. energy: -0.126 local terms energy: -134.268817 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -298.479272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.479272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.440775 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -64.813 Base-Backbone interact. energy: 2.245 local terms energy: -110.725236 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 4.962 (S_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: 341 Temperature: 1.350000 Total energy: -248.272851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.272851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.338733 (E_RNA) where: Base-Base interactions energy: -133.684 where: short stacking energy: -54.552 Base-Backbone interact. energy: 2.207 local terms energy: -116.861730 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -1.006 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: 342 Temperature: 0.900000 Total energy: -643.233923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.233923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.071652 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -189.806 Base-Backbone interact. energy: -0.397 local terms energy: -213.351786 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 1.838 (S_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: 342 Temperature: 0.950000 Total energy: -633.817938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.817938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.217577 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -201.077 Base-Backbone interact. energy: 2.401 local terms energy: -231.087380 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. 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: -612.165752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.165752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.513526 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -188.238 Base-Backbone interact. energy: -0.561 local terms energy: -199.090770 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -608.967728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.571000 (E_RNA) where: Base-Base interactions energy: -416.968 where: short stacking energy: -186.441 Base-Backbone interact. energy: -0.059 local terms energy: -194.543970 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 2.603 (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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -581.856796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495562 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -177.060 Base-Backbone interact. energy: -0.116 local terms energy: -191.001417 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -432.599243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.599243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.565128 (E_RNA) where: Base-Base interactions energy: -281.953 where: short stacking energy: -119.533 Base-Backbone interact. energy: -0.526 local terms energy: -151.085430 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -492.156345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.156345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.694945 (E_RNA) where: Base-Base interactions energy: -317.116 where: short stacking energy: -155.114 Base-Backbone interact. energy: 0.195 local terms energy: -175.773657 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -42.289 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -331.301570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.301570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.093125 (E_RNA) where: Base-Base interactions energy: -208.939 where: short stacking energy: -84.663 Base-Backbone interact. energy: -0.811 local terms energy: -124.342942 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -334.763792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.763792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.705302 (E_RNA) where: Base-Base interactions energy: -186.946 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.093 local terms energy: -154.666979 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -245.279508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.279508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.517799 (E_RNA) where: Base-Base interactions energy: -153.733 where: short stacking energy: -59.598 Base-Backbone interact. energy: 2.134 local terms energy: -93.918161 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: 0.701 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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -649.655110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.655110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.193897 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -191.266 Base-Backbone interact. energy: -1.291 local terms energy: -217.873013 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -59.692 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. 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: -627.024544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.024544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.279724 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -199.283 Base-Backbone interact. energy: -1.246 local terms energy: -217.468639 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 2.255 (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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -621.181111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.181111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.388742 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.406 local terms energy: -212.251558 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -611.004047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.004047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.670476 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -178.178 Base-Backbone interact. energy: -0.803 local terms energy: -210.902198 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -598.790376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.028292 (E_RNA) where: Base-Base interactions energy: -399.326 where: short stacking energy: -191.659 Base-Backbone interact. energy: -0.104 local terms energy: -202.598311 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -480.072670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.072670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.319726 (E_RNA) where: Base-Base interactions energy: -313.557 where: short stacking energy: -143.923 Base-Backbone interact. energy: 4.261 local terms energy: -172.023388 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 1.247 (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: 343 Temperature: 1.200000 Total energy: -398.548151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.548151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.181728 (E_RNA) where: Base-Base interactions energy: -249.958 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.278 local terms energy: -148.945267 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -331.408059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.960847 (E_RNA) where: Base-Base interactions energy: -197.803 where: short stacking energy: -92.459 Base-Backbone interact. energy: -0.576 local terms energy: -137.582124 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 4.553 (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: 343 Temperature: 1.300000 Total energy: -319.952173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.952173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.368021 (E_RNA) where: Base-Base interactions energy: -188.124 where: short stacking energy: -83.245 Base-Backbone interact. energy: -1.443 local terms energy: -133.801184 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 3.416 (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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -269.276617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.276617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.506027 (E_RNA) where: Base-Base interactions energy: -160.899 where: short stacking energy: -69.664 Base-Backbone interact. energy: -0.678 local terms energy: -107.928851 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -1.628 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: 344 Temperature: 0.900000 Total energy: -653.171428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.171428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.838755 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -196.473 Base-Backbone interact. energy: -0.774 local terms energy: -223.701664 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -626.525075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.525075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.605668 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -198.356 Base-Backbone interact. energy: -0.238 local terms energy: -210.559371 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: 2.081 (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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -645.078806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.078806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.205501 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -206.346 Base-Backbone interact. energy: 0.364 local terms energy: -219.653583 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -600.068008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.068008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523875 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -177.803 Base-Backbone interact. energy: -0.328 local terms energy: -207.390229 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -590.629581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.589740 (E_RNA) where: Base-Base interactions energy: -385.295 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.368 local terms energy: -207.926487 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 2.960 (S_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: 344 Temperature: 1.150000 Total energy: -516.802007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.802007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.875550 (E_RNA) where: Base-Base interactions energy: -343.702 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.280 local terms energy: -175.893400 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 3.074 (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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -377.171731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.171731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.993590 (E_RNA) where: Base-Base interactions energy: -216.462 where: short stacking energy: -101.968 Base-Backbone interact. energy: 1.461 local terms energy: -163.992892 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -396.136470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.136470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549465 (E_RNA) where: Base-Base interactions energy: -240.358 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.962 local terms energy: -155.229726 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -20.421 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: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -313.602270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.602270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.763079 (E_RNA) where: Base-Base interactions energy: -189.329 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.704 local terms energy: -125.730042 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 2.161 (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: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -245.651419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.651419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.121904 (E_RNA) where: Base-Base interactions energy: -124.323 where: short stacking energy: -68.900 Base-Backbone interact. energy: -1.718 local terms energy: -127.081071 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -651.451704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.451704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.301215 (E_RNA) where: Base-Base interactions energy: -442.769 where: short stacking energy: -194.883 Base-Backbone interact. energy: -0.155 local terms energy: -210.377094 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -645.946991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.946991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.808895 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -191.140 Base-Backbone interact. energy: 0.809 local terms energy: -227.332076 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -605.830230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.328524 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -194.476 Base-Backbone interact. energy: -1.616 local terms energy: -202.825143 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -60.269 Dist. restrs. and SS energy: 2.498 (S_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: 345 Temperature: 1.050000 Total energy: -603.415153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.415153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640653 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -179.170 Base-Backbone interact. energy: 2.232 local terms energy: -207.429799 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -597.142965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.142965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259606 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.586 local terms energy: -200.374084 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 1.117 (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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -524.724991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.724991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.899100 (E_RNA) where: Base-Base interactions energy: -334.255 where: short stacking energy: -163.480 Base-Backbone interact. energy: 0.380 local terms energy: -194.023688 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 3.174 (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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -345.701188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.701188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.230217 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.890 local terms energy: -143.849921 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 2.529 (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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -370.460589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.460589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.195486 (E_RNA) where: Base-Base interactions energy: -220.467 where: short stacking energy: -107.352 Base-Backbone interact. energy: -0.320 local terms energy: -150.408617 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -341.129378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.129378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.366319 (E_RNA) where: Base-Base interactions energy: -220.904 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.693 local terms energy: -123.768928 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -242.249620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.249620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.213203 (E_RNA) where: Base-Base interactions energy: -146.121 where: short stacking energy: -64.972 Base-Backbone interact. energy: -1.059 local terms energy: -96.032447 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -2.834 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -663.075317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.075317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.029307 (E_RNA) where: Base-Base interactions energy: -446.027 where: short stacking energy: -208.619 Base-Backbone interact. energy: -0.087 local terms energy: -218.915388 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 1.954 (S_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: 346 Temperature: 0.950000 Total energy: -625.324069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.324069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.364469 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -195.572 Base-Backbone interact. energy: -0.152 local terms energy: -207.685205 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 2.040 (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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -592.906664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729973 (E_RNA) where: Base-Base interactions energy: -385.353 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.453 local terms energy: -209.924489 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -598.200526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.605736 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -187.356 Base-Backbone interact. energy: -0.344 local terms energy: -200.198939 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 2.405 (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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -585.921339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.288610 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -185.397 Base-Backbone interact. energy: -0.153 local terms energy: -185.448762 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -545.398158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.036570 (E_RNA) where: Base-Base interactions energy: -348.939 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.171 local terms energy: -197.927067 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 1.638 (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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -367.298680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.298680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.046032 (E_RNA) where: Base-Base interactions energy: -226.133 where: short stacking energy: -89.501 Base-Backbone interact. energy: 0.268 local terms energy: -145.181347 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -343.333353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.185907 (E_RNA) where: Base-Base interactions energy: -205.171 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.357 local terms energy: -138.657342 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -336.255216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.255216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.076151 (E_RNA) where: Base-Base interactions energy: -206.022 where: short stacking energy: -93.410 Base-Backbone interact. energy: -2.761 local terms energy: -132.292798 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 4.821 (S_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: 346 Temperature: 1.350000 Total energy: -260.930598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.930598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.594590 (E_RNA) where: Base-Base interactions energy: -138.054 where: short stacking energy: -60.340 Base-Backbone interact. energy: -1.302 local terms energy: -130.239157 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 8.664 (S_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: 347 Temperature: 0.900000 Total energy: -645.386694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.386694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.679853 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -199.110 Base-Backbone interact. energy: -0.389 local terms energy: -215.591436 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -61.886 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -626.739234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.739234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.554390 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -198.651 Base-Backbone interact. energy: -0.209 local terms energy: -216.405302 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 1.815 (S_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: 347 Temperature: 1.000000 Total energy: -619.869487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.869487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.194959 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -188.382 Base-Backbone interact. energy: -0.263 local terms energy: -217.838412 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -630.040684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.040684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.829091 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -181.139 Base-Backbone interact. energy: -1.339 local terms energy: -213.811787 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.122362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331318 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -173.251 Base-Backbone interact. energy: 0.532 local terms energy: -200.366822 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 2.209 (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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -531.231097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.933330 (E_RNA) where: Base-Base interactions energy: -346.030 where: short stacking energy: -159.155 Base-Backbone interact. energy: -1.261 local terms energy: -185.642329 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -362.377930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.377930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.649581 (E_RNA) where: Base-Base interactions energy: -222.444 where: short stacking energy: -103.600 Base-Backbone interact. energy: 0.951 local terms energy: -146.156951 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -412.217921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.217921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.614244 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -96.963 Base-Backbone interact. energy: -0.433 local terms energy: -161.038417 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -29.373 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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -347.742976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.742976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.747368 (E_RNA) where: Base-Base interactions energy: -222.185 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.808 local terms energy: -127.754381 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -251.135902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.135902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.320729 (E_RNA) where: Base-Base interactions energy: -141.173 where: short stacking energy: -74.571 Base-Backbone interact. energy: -1.727 local terms energy: -116.420996 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 8.185 (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: 348 Temperature: 0.900000 Total energy: -635.292928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.292928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.787885 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -199.258 Base-Backbone interact. energy: -0.318 local terms energy: -215.453348 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -630.688647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.688647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.147029 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.367 local terms energy: -207.905197 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 2.458 (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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -594.696659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539030 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.306 local terms energy: -195.213758 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 2.842 (S_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: 348 Temperature: 1.050000 Total energy: -604.670340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.670340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.223792 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -181.452 Base-Backbone interact. energy: -1.424 local terms energy: -196.055087 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -592.633015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.633015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957665 (E_RNA) where: Base-Base interactions energy: -392.176 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.020 local terms energy: -202.761648 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -513.422856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.422856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.428470 (E_RNA) where: Base-Base interactions energy: -340.557 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.128 local terms energy: -174.743821 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -430.744390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.744390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.029500 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.768 local terms energy: -167.386470 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -32.057 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -360.923218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.923218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.989475 (E_RNA) where: Base-Base interactions energy: -210.848 where: short stacking energy: -84.756 Base-Backbone interact. energy: 0.193 local terms energy: -153.334707 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -342.496207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.496207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.681981 (E_RNA) where: Base-Base interactions energy: -202.866 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.890 local terms energy: -140.926261 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -314.204664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.204664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.795142 (E_RNA) where: Base-Base interactions energy: -179.142 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.580 local terms energy: -138.073602 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -636.642016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.642016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.765175 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -189.088 Base-Backbone interact. energy: -0.695 local terms energy: -215.862997 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -629.140151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.140151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.639471 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -192.369 Base-Backbone interact. energy: -0.284 local terms energy: -209.272423 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -622.593396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.593396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.383518 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -180.824 Base-Backbone interact. energy: -0.824 local terms energy: -215.600676 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 1.790 (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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -601.056418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450259 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.141 local terms energy: -208.335110 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -578.129521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451139 (E_RNA) where: Base-Base interactions energy: -391.014 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.063 local terms energy: -189.373356 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 2.322 (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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -574.707396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864146 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -186.073 Base-Backbone interact. energy: -0.147 local terms energy: -204.352193 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -62.501 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -488.729638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.729638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.128440 (E_RNA) where: Base-Base interactions energy: -325.172 where: short stacking energy: -142.383 Base-Backbone interact. energy: -1.702 local terms energy: -162.253916 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -361.242609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.242609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.852663 (E_RNA) where: Base-Base interactions energy: -221.704 where: short stacking energy: -88.186 Base-Backbone interact. energy: 3.209 local terms energy: -145.357372 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. 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: -312.606051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.606051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.657976 (E_RNA) where: Base-Base interactions energy: -183.562 where: short stacking energy: -75.135 Base-Backbone interact. energy: 1.692 local terms energy: -132.788233 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 2.052 (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: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -283.115744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.115744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.320598 (E_RNA) where: Base-Base interactions energy: -159.978 where: short stacking energy: -72.338 Base-Backbone interact. energy: -0.148 local terms energy: -124.195086 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -646.536325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.536325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.512107 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -195.114 Base-Backbone interact. energy: -0.095 local terms energy: -215.021943 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 2.976 (S_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: 350 Temperature: 0.950000 Total energy: -618.091090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.091090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.846996 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -206.734 Base-Backbone interact. energy: -0.462 local terms energy: -200.615429 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -62.214 Dist. restrs. and SS energy: 1.756 (S_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: 350 Temperature: 1.000000 Total energy: -616.540940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.540940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.327015 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -187.964 Base-Backbone interact. energy: -0.704 local terms energy: -201.124148 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -612.147663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.147663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260258 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -170.950 Base-Backbone interact. energy: 0.698 local terms energy: -199.490083 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -56.987 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: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.876939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.876939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.436760 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -176.198 Base-Backbone interact. energy: -0.010 local terms energy: -207.903172 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -529.330035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851019 (E_RNA) where: Base-Base interactions energy: -343.584 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.145 local terms energy: -188.121842 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -445.296517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.296517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.926745 (E_RNA) where: Base-Base interactions energy: -272.727 where: short stacking energy: -123.155 Base-Backbone interact. energy: -0.045 local terms energy: -173.154537 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -33.754 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -339.345943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.345943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.982079 (E_RNA) where: Base-Base interactions energy: -207.134 where: short stacking energy: -89.268 Base-Backbone interact. energy: 0.264 local terms energy: -136.111914 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 3.636 (S_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: 350 Temperature: 1.300000 Total energy: -344.423216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.423216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.121491 (E_RNA) where: Base-Base interactions energy: -203.855 where: short stacking energy: -99.147 Base-Backbone interact. energy: -0.453 local terms energy: -142.813793 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -320.618641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.941923 (E_RNA) where: Base-Base interactions energy: -199.686 where: short stacking energy: -93.394 Base-Backbone interact. energy: 3.079 local terms energy: -126.334758 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -642.297862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.297862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.259698 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -182.434 Base-Backbone interact. energy: 0.297 local terms energy: -223.729197 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 1.962 (S_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: 351 Temperature: 0.950000 Total energy: -619.170556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.170556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.627159 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -185.534 Base-Backbone interact. energy: -0.108 local terms energy: -199.305215 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -624.600327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.600327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.354315 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -199.090 Base-Backbone interact. energy: -1.827 local terms energy: -215.428623 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -601.453718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207303 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -176.316 Base-Backbone interact. energy: -0.407 local terms energy: -219.770365 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 2.754 (S_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: 351 Temperature: 1.100000 Total energy: -584.954897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.650579 (E_RNA) where: Base-Base interactions energy: -386.083 where: short stacking energy: -176.238 Base-Backbone interact. energy: -1.363 local terms energy: -200.204080 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -538.763922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.763922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.061580 (E_RNA) where: Base-Base interactions energy: -335.511 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.409 local terms energy: -207.141656 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -452.693942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.693942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.032054 (E_RNA) where: Base-Base interactions energy: -283.891 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.192 local terms energy: -168.948763 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -318.174265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.174265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.130553 (E_RNA) where: Base-Base interactions energy: -182.509 where: short stacking energy: -91.690 Base-Backbone interact. energy: -0.637 local terms energy: -136.984951 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -326.749757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.749757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.789090 (E_RNA) where: Base-Base interactions energy: -188.887 where: short stacking energy: -90.506 Base-Backbone interact. energy: 0.918 local terms energy: -142.820500 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -307.139133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.139133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.259744 (E_RNA) where: Base-Base interactions energy: -191.330 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.722 local terms energy: -118.207911 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -637.709801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.709801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.610622 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -199.113 Base-Backbone interact. energy: -0.203 local terms energy: -211.137074 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -647.462088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.462088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.696759 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -190.277 Base-Backbone interact. energy: -0.647 local terms energy: -219.474623 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -608.539778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.539778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694443 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.934 local terms energy: -196.400907 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 2.155 (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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -599.760874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032082 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -178.554 Base-Backbone interact. energy: -0.204 local terms energy: -197.376740 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -593.365703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627425 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.299 local terms energy: -203.431710 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -531.775419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.775419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.083961 (E_RNA) where: Base-Base interactions energy: -347.169 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.116 local terms energy: -187.799200 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -56.653 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -473.110572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.110572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504603 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.640 local terms energy: -170.965842 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -336.042207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.042207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.805108 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -93.455 Base-Backbone interact. energy: -1.002 local terms energy: -140.192154 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -332.522613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.522613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.880941 (E_RNA) where: Base-Base interactions energy: -199.782 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.710 local terms energy: -135.388693 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -315.111815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.111815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.470701 (E_RNA) where: Base-Base interactions energy: -178.074 where: short stacking energy: -93.445 Base-Backbone interact. energy: 1.047 local terms energy: -142.442816 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 4.359 (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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -647.330308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.330308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.218477 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -202.275 Base-Backbone interact. energy: -0.310 local terms energy: -217.222545 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -646.054058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.054058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.074524 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -185.375 Base-Backbone interact. energy: -0.358 local terms energy: -207.518720 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -604.363744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.519307 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -181.984 Base-Backbone interact. energy: -0.722 local terms energy: -208.393234 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 2.156 (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: 353 Temperature: 1.050000 Total energy: -601.040448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.754633 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -177.522 Base-Backbone interact. energy: -0.041 local terms energy: -210.951741 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 2.714 (S_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: 353 Temperature: 1.100000 Total energy: -590.559574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194769 (E_RNA) where: Base-Base interactions energy: -380.828 where: short stacking energy: -173.643 Base-Backbone interact. energy: -0.709 local terms energy: -211.657736 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -516.640483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.696008 (E_RNA) where: Base-Base interactions energy: -341.883 where: short stacking energy: -145.342 Base-Backbone interact. energy: -1.300 local terms energy: -174.513642 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -523.885130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.885130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850287 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -160.752 Base-Backbone interact. energy: 1.787 local terms energy: -165.176808 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 1.965 (S_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: 353 Temperature: 1.250000 Total energy: -361.470306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.470306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.336533 (E_RNA) where: Base-Base interactions energy: -228.387 where: short stacking energy: -96.786 Base-Backbone interact. energy: 0.287 local terms energy: -135.236625 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 1.866 (S_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: 353 Temperature: 1.300000 Total energy: -302.400803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.400803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.392654 (E_RNA) where: Base-Base interactions energy: -166.339 where: short stacking energy: -81.416 Base-Backbone interact. energy: 2.012 local terms energy: -143.065528 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -232.083709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.083709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.552531 (E_RNA) where: Base-Base interactions energy: -105.882 where: short stacking energy: -49.606 Base-Backbone interact. energy: -1.974 local terms energy: -125.696787 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -656.031558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.031558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.941940 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -212.285 Base-Backbone interact. energy: 0.627 local terms energy: -228.868864 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 1.910 (S_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: 354 Temperature: 0.950000 Total energy: -646.965368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.965368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.520536 (E_RNA) where: Base-Base interactions energy: -448.208 where: short stacking energy: -197.382 Base-Backbone interact. energy: -0.083 local terms energy: -201.229505 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -612.227958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.227958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.148342 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -183.967 Base-Backbone interact. energy: -0.576 local terms energy: -227.522164 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -593.376305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.376305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.150504 (E_RNA) where: Base-Base interactions energy: -402.082 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.508 local terms energy: -192.560851 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 1.774 (S_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: 354 Temperature: 1.100000 Total energy: -618.709100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.709100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.913874 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.408 local terms energy: -207.638508 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -542.129311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.129311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256565 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -150.574 Base-Backbone interact. energy: -1.271 local terms energy: -181.280636 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -520.364207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.364207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536465 (E_RNA) where: Base-Base interactions energy: -336.662 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.420 local terms energy: -185.454625 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -360.602516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.602516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.290680 (E_RNA) where: Base-Base interactions energy: -218.578 where: short stacking energy: -85.194 Base-Backbone interact. energy: 1.205 local terms energy: -145.917820 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 2.688 (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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -316.329013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.329013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.045397 (E_RNA) where: Base-Base interactions energy: -197.860 where: short stacking energy: -90.927 Base-Backbone interact. energy: -0.470 local terms energy: -122.715657 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -258.460268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.460268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.423331 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -64.104 Base-Backbone interact. energy: -0.614 local terms energy: -113.531263 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -631.030051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.030051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.354375 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -192.494 Base-Backbone interact. energy: -0.253 local terms energy: -216.641580 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: 3.324 (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: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -624.678959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.678959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.918489 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -188.729 Base-Backbone interact. energy: -0.243 local terms energy: -207.029897 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -618.317700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.317700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.011107 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -181.852 Base-Backbone interact. energy: -0.458 local terms energy: -218.479794 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -601.166820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.166820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907851 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -183.206 Base-Backbone interact. energy: 4.509 local terms energy: -211.773577 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 1.741 (S_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: 355 Temperature: 1.100000 Total energy: -582.115463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096505 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -178.716 Base-Backbone interact. energy: 0.631 local terms energy: -194.769525 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -556.047135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.127443 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.607 local terms energy: -184.925059 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -452.538483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.538483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792294 (E_RNA) where: Base-Base interactions energy: -279.138 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.994 local terms energy: -172.659978 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -34.997 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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -355.773454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.773454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.606958 (E_RNA) where: Base-Base interactions energy: -223.734 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.035 local terms energy: -134.837839 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -337.816493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.816493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.137792 (E_RNA) where: Base-Base interactions energy: -205.239 where: short stacking energy: -98.932 Base-Backbone interact. energy: 0.920 local terms energy: -138.818360 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 5.321 (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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -254.175258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.175258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.170331 (E_RNA) where: Base-Base interactions energy: -128.263 where: short stacking energy: -64.070 Base-Backbone interact. energy: -0.515 local terms energy: -127.392125 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -633.457529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.457529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.001095 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -195.291 Base-Backbone interact. energy: 0.898 local terms energy: -218.689700 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -635.491668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.491668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.012792 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -182.365 Base-Backbone interact. energy: -0.029 local terms energy: -209.802636 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -63.545 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -609.920373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.201249 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -190.335 Base-Backbone interact. energy: 0.030 local terms energy: -209.611207 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 2.281 (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: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -602.895437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257306 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -192.202 Base-Backbone interact. energy: 1.462 local terms energy: -201.199084 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -58.810 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -575.845304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.071935 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.241 local terms energy: -197.070721 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -574.525437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.525437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357058 (E_RNA) where: Base-Base interactions energy: -381.094 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.447 local terms energy: -194.815584 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -53.697 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -466.244179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.525139 (E_RNA) where: Base-Base interactions energy: -311.500 where: short stacking energy: -114.816 Base-Backbone interact. energy: -1.232 local terms energy: -153.793729 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -330.449820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.449820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.544869 (E_RNA) where: Base-Base interactions energy: -200.897 where: short stacking energy: -102.781 Base-Backbone interact. energy: 0.642 local terms energy: -131.289488 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -338.110734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.110734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.840671 (E_RNA) where: Base-Base interactions energy: -209.286 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.792 local terms energy: -129.762713 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -259.251015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.251015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.303310 (E_RNA) where: Base-Base interactions energy: -140.958 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.187 local terms energy: -118.158384 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: 5.250 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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -625.643019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.643019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.226397 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -195.507 Base-Backbone interact. energy: 0.295 local terms energy: -211.408449 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -63.344 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -648.343200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.343200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.407935 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -191.201 Base-Backbone interact. energy: -0.246 local terms energy: -220.293427 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: 3.065 (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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -636.871203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.871203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.907746 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -179.613 Base-Backbone interact. energy: -0.512 local terms energy: -214.148718 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -59.325 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -601.438183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598583 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -185.721 Base-Backbone interact. energy: -0.119 local terms energy: -199.710932 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 2.160 (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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -586.032005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.032005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795025 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.687 local terms energy: -191.370731 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -556.588161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063310 (E_RNA) where: Base-Base interactions energy: -367.450 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.396 local terms energy: -191.217730 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -444.450043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.450043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.886699 (E_RNA) where: Base-Base interactions energy: -283.698 where: short stacking energy: -123.330 Base-Backbone interact. energy: 5.655 local terms energy: -166.843268 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -22.787 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -343.145907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.145907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.572486 (E_RNA) where: Base-Base interactions energy: -205.224 where: short stacking energy: -82.424 Base-Backbone interact. energy: -1.322 local terms energy: -139.026224 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -308.292902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.292902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.173187 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -94.737 Base-Backbone interact. energy: -0.279 local terms energy: -128.145610 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -279.982691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.982691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.234307 (E_RNA) where: Base-Base interactions energy: -162.098 where: short stacking energy: -83.938 Base-Backbone interact. energy: 0.608 local terms energy: -118.744330 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -7.282 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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -644.108299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.108299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.756898 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -210.654 Base-Backbone interact. energy: -0.134 local terms energy: -218.556227 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -629.305279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.305279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.854836 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.357 local terms energy: -218.246442 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -623.683609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.683609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.463654 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -191.676 Base-Backbone interact. energy: -0.040 local terms energy: -212.675008 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 1.780 (S_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: -589.956068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.956068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494651 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -196.331 Base-Backbone interact. energy: -0.104 local terms energy: -201.542394 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -601.088591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.088591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674976 (E_RNA) where: Base-Base interactions energy: -405.020 where: short stacking energy: -180.624 Base-Backbone interact. energy: -0.582 local terms energy: -198.073252 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 2.586 (S_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: 358 Temperature: 1.150000 Total energy: -565.283254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.283254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.881492 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -170.641 Base-Backbone interact. energy: -1.112 local terms energy: -179.527192 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -436.253114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.678274 (E_RNA) where: Base-Base interactions energy: -283.893 where: short stacking energy: -121.491 Base-Backbone interact. energy: 3.850 local terms energy: -156.635120 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -338.587922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.587922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.673501 (E_RNA) where: Base-Base interactions energy: -203.711 where: short stacking energy: -92.119 Base-Backbone interact. energy: -1.328 local terms energy: -136.635017 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -337.610517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.610517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.342795 (E_RNA) where: Base-Base interactions energy: -211.621 where: short stacking energy: -90.336 Base-Backbone interact. energy: 0.344 local terms energy: -130.066105 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -280.537831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.537831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.886341 (E_RNA) where: Base-Base interactions energy: -154.996 where: short stacking energy: -71.462 Base-Backbone interact. energy: 0.104 local terms energy: -125.994718 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -657.985009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.985009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.418760 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -203.371 Base-Backbone interact. energy: -0.186 local terms energy: -226.858024 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -632.236204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.236204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.813180 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -179.424 Base-Backbone interact. energy: -0.690 local terms energy: -217.021871 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 1.577 (S_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: 359 Temperature: 1.000000 Total energy: -628.633354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.633354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.172795 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -190.578 Base-Backbone interact. energy: 0.234 local terms energy: -219.329026 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -67.046 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -612.252067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.252067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.926841 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -192.300 Base-Backbone interact. energy: -0.211 local terms energy: -203.725048 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 1.675 (S_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: 359 Temperature: 1.100000 Total energy: -540.876331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.876331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.558223 (E_RNA) where: Base-Base interactions energy: -364.702 where: short stacking energy: -148.658 Base-Backbone interact. energy: 1.520 local terms energy: -181.376146 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 3.682 (S_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: 359 Temperature: 1.150000 Total energy: -556.946871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004388 (E_RNA) where: Base-Base interactions energy: -368.158 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.332 local terms energy: -190.513770 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 2.058 (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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -451.107952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.107952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.954249 (E_RNA) where: Base-Base interactions energy: -304.604 where: short stacking energy: -120.428 Base-Backbone interact. energy: -0.115 local terms energy: -147.234941 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.846 (S_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: 359 Temperature: 1.250000 Total energy: -327.264262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.264262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.457615 (E_RNA) where: Base-Base interactions energy: -190.413 where: short stacking energy: -85.422 Base-Backbone interact. energy: -1.155 local terms energy: -140.888712 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 5.193 (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: 359 Temperature: 1.300000 Total energy: -282.470145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.470145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.823340 (E_RNA) where: Base-Base interactions energy: -156.090 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.235 local terms energy: -127.498317 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -282.471442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.471442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.722682 (E_RNA) where: Base-Base interactions energy: -150.503 where: short stacking energy: -77.009 Base-Backbone interact. energy: -0.751 local terms energy: -131.469232 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -637.715636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.715636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.973540 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -196.123 Base-Backbone interact. energy: -0.204 local terms energy: -217.127500 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -634.228499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.228499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.343039 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -195.691 Base-Backbone interact. energy: -0.890 local terms energy: -210.051719 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 2.115 (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: 360 Temperature: 1.000000 Total energy: -621.440655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.440655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.163919 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -185.132 Base-Backbone interact. energy: 0.674 local terms energy: -225.673035 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -64.041 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -617.679746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.679746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.833532 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -182.007 Base-Backbone interact. energy: -0.280 local terms energy: -209.686134 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -61.931 Dist. restrs. and SS energy: 1.154 (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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -576.091131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496405 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.122 local terms energy: -199.093186 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 2.405 (S_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: 360 Temperature: 1.150000 Total energy: -550.376582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871629 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.143 local terms energy: -178.815478 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. 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: -437.259989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.259989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.531133 (E_RNA) where: Base-Base interactions energy: -294.608 where: short stacking energy: -118.201 Base-Backbone interact. energy: -1.610 local terms energy: -141.312921 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -25.876 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -309.087560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.087560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.417419 (E_RNA) where: Base-Base interactions energy: -167.878 where: short stacking energy: -75.256 Base-Backbone interact. energy: -1.543 local terms energy: -142.996597 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -299.413753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.413753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.535325 (E_RNA) where: Base-Base interactions energy: -165.737 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.929 local terms energy: -132.869533 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -267.993920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.993920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.046082 (E_RNA) where: Base-Base interactions energy: -144.258 where: short stacking energy: -69.025 Base-Backbone interact. energy: 0.532 local terms energy: -124.319598 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -4.108 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -632.949633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.949633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.466108 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -197.788 Base-Backbone interact. energy: -0.594 local terms energy: -218.966144 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: 3.516 (S_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: 361 Temperature: 0.950000 Total energy: -635.845600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.845600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.819856 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -198.268 Base-Backbone interact. energy: -0.481 local terms energy: -217.957745 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -623.594932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.594932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.251848 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -182.994 Base-Backbone interact. energy: -0.092 local terms energy: -221.291251 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -611.665808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.665808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488775 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -196.825 Base-Backbone interact. energy: -0.316 local terms energy: -216.377877 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 1.823 (S_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: 361 Temperature: 1.100000 Total energy: -598.402101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480976 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -178.585 Base-Backbone interact. energy: -0.218 local terms energy: -200.879351 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -565.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090158 (E_RNA) where: Base-Base interactions energy: -365.345 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.682 local terms energy: -202.062973 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -457.468691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.468691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.735781 (E_RNA) where: Base-Base interactions energy: -299.663 where: short stacking energy: -124.179 Base-Backbone interact. energy: 0.343 local terms energy: -158.416708 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -303.536525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.536525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.793981 (E_RNA) where: Base-Base interactions energy: -160.187 where: short stacking energy: -87.212 Base-Backbone interact. energy: 2.141 local terms energy: -148.748135 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -333.924900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.924900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.753522 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -101.657 Base-Backbone interact. energy: 0.132 local terms energy: -130.976410 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -287.170662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.170662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.277840 (E_RNA) where: Base-Base interactions energy: -151.191 where: short stacking energy: -74.941 Base-Backbone interact. energy: 1.637 local terms energy: -138.723676 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -655.624683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.624683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.072589 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -198.398 Base-Backbone interact. energy: 0.200 local terms energy: -227.497694 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 2.448 (S_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: 362 Temperature: 0.950000 Total energy: -638.878366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.878366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.728841 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.426 local terms energy: -221.716577 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -62.391 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -618.256282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.256282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.207803 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -187.938 Base-Backbone interact. energy: -0.414 local terms energy: -217.980668 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -620.512573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.512573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.121889 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -184.846 Base-Backbone interact. energy: -0.259 local terms energy: -198.102905 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 2.609 (S_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: 362 Temperature: 1.100000 Total energy: -588.956884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647831 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -181.932 Base-Backbone interact. energy: -0.733 local terms energy: -196.211685 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -539.206417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.844319 (E_RNA) where: Base-Base interactions energy: -345.947 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.344 local terms energy: -195.553536 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 2.638 (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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -481.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.780260 (E_RNA) where: Base-Base interactions energy: -304.034 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.584 local terms energy: -177.162133 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -36.062 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -336.087356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.087356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.852406 (E_RNA) where: Base-Base interactions energy: -194.277 where: short stacking energy: -80.082 Base-Backbone interact. energy: -0.443 local terms energy: -142.133112 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -323.135922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.135922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.049534 (E_RNA) where: Base-Base interactions energy: -193.510 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.440 local terms energy: -132.099442 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -275.972607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.972607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.401394 (E_RNA) where: Base-Base interactions energy: -140.984 where: short stacking energy: -63.390 Base-Backbone interact. energy: -1.329 local terms energy: -136.087707 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -657.243325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.243325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.726057 (E_RNA) where: Base-Base interactions energy: -449.305 where: short stacking energy: -200.925 Base-Backbone interact. energy: -0.226 local terms energy: -210.194727 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: 2.483 (S_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: 363 Temperature: 0.950000 Total energy: -640.984974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.984974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.462620 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -187.873 Base-Backbone interact. energy: -0.199 local terms energy: -224.396824 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 2.478 (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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -626.685831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.685831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.891219 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -195.674 Base-Backbone interact. energy: 0.307 local terms energy: -221.454401 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -68.913 Dist. restrs. and SS energy: 2.205 (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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -612.273616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.756545 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -182.168 Base-Backbone interact. energy: 0.003 local terms energy: -203.036300 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -576.543781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.543781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.147412 (E_RNA) where: Base-Base interactions energy: -380.831 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.107 local terms energy: -197.210242 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -553.410482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.410482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.196458 (E_RNA) where: Base-Base interactions energy: -349.273 where: short stacking energy: -167.627 Base-Backbone interact. energy: -1.104 local terms energy: -205.819252 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -459.097180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.097180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.542939 (E_RNA) where: Base-Base interactions energy: -299.446 where: short stacking energy: -131.726 Base-Backbone interact. energy: -0.233 local terms energy: -159.864185 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -31.508 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -337.114931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.114931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.554188 (E_RNA) where: Base-Base interactions energy: -213.076 where: short stacking energy: -87.739 Base-Backbone interact. energy: -0.171 local terms energy: -134.307123 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 10.439 (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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -315.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.815417 (E_RNA) where: Base-Base interactions energy: -198.262 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.362 local terms energy: -119.191613 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -255.775089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.775089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.210064 (E_RNA) where: Base-Base interactions energy: -145.850 where: short stacking energy: -86.706 Base-Backbone interact. energy: -2.104 local terms energy: -109.256400 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -648.021262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.021262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.233237 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -199.536 Base-Backbone interact. energy: 0.812 local terms energy: -219.520827 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -625.951545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.951545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.355445 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -195.622 Base-Backbone interact. energy: -0.093 local terms energy: -193.502230 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 2.404 (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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -624.170095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.170095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.205402 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -184.134 Base-Backbone interact. energy: -0.308 local terms energy: -211.830374 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: 2.035 (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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -594.182353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.182353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700859 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.423 local terms energy: -202.590423 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -540.178447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.222231 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -154.489 Base-Backbone interact. energy: 0.080 local terms energy: -198.702623 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 2.044 (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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -543.592248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.592248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012113 (E_RNA) where: Base-Base interactions energy: -372.543 where: short stacking energy: -139.982 Base-Backbone interact. energy: -0.238 local terms energy: -173.231272 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 2.420 (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: 364 Temperature: 1.200000 Total energy: -468.788756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.788756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099629 (E_RNA) where: Base-Base interactions energy: -304.820 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.921 local terms energy: -163.359181 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -326.087457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.087457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.492765 (E_RNA) where: Base-Base interactions energy: -197.701 where: short stacking energy: -113.462 Base-Backbone interact. energy: 3.382 local terms energy: -137.173997 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 5.405 (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: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -308.447214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.447214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.554081 (E_RNA) where: Base-Base interactions energy: -189.229 where: short stacking energy: -84.466 Base-Backbone interact. energy: -0.021 local terms energy: -119.304005 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -4.160 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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -295.741686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.741686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.413970 (E_RNA) where: Base-Base interactions energy: -186.147 where: short stacking energy: -93.186 Base-Backbone interact. energy: 0.150 local terms energy: -114.417579 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -647.703178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.703178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.210374 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -202.421 Base-Backbone interact. energy: -0.790 local terms energy: -221.155652 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 2.507 (S_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: 365 Temperature: 0.950000 Total energy: -636.186390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.186390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.500599 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.989 local terms energy: -213.168270 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -621.296233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.296233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.608562 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -195.328 Base-Backbone interact. energy: -0.747 local terms energy: -202.781480 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -612.808773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.808773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226192 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -181.665 Base-Backbone interact. energy: -0.779 local terms energy: -206.846174 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 3.417 (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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -553.850237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458483 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.042 local terms energy: -205.629820 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: 2.608 (S_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: 365 Temperature: 1.150000 Total energy: -513.506947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771803 (E_RNA) where: Base-Base interactions energy: -331.923 where: short stacking energy: -139.973 Base-Backbone interact. energy: 1.749 local terms energy: -185.598397 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -476.747697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.747697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.767221 (E_RNA) where: Base-Base interactions energy: -298.272 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.767 local terms energy: -177.728584 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -41.168 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -300.085218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.085218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.132497 (E_RNA) where: Base-Base interactions energy: -157.533 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.528 local terms energy: -142.071437 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -13.532 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: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -294.492183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.492183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.679012 (E_RNA) where: Base-Base interactions energy: -176.513 where: short stacking energy: -80.984 Base-Backbone interact. energy: 0.520 local terms energy: -121.685898 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -289.174027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.174027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534592 (E_RNA) where: Base-Base interactions energy: -176.838 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.406 local terms energy: -117.289806 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -641.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.798956 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -194.369 Base-Backbone interact. energy: -0.421 local terms energy: -221.338156 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -642.458567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.458567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.079012 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -198.296 Base-Backbone interact. energy: -0.260 local terms energy: -213.670190 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -617.844435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.844435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.659151 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -189.772 Base-Backbone interact. energy: 0.140 local terms energy: -212.949465 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -56.606 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -623.663186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.663186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.284422 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -190.723 Base-Backbone interact. energy: -0.096 local terms energy: -215.983279 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: 2.621 (S_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: 366 Temperature: 1.100000 Total energy: -565.044248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.931410 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -176.367 Base-Backbone interact. energy: 1.305 local terms energy: -190.443799 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 2.887 (S_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: 366 Temperature: 1.150000 Total energy: -508.203468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651206 (E_RNA) where: Base-Base interactions energy: -318.815 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.681 local terms energy: -191.155399 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -488.490742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.490742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.545715 (E_RNA) where: Base-Base interactions energy: -320.515 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.038 local terms energy: -167.992507 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -44.919 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -321.628931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.628931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.002873 (E_RNA) where: Base-Base interactions energy: -176.167 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.390 local terms energy: -145.445603 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -301.566822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.239022 (E_RNA) where: Base-Base interactions energy: -186.171 where: short stacking energy: -84.886 Base-Backbone interact. energy: 1.856 local terms energy: -121.924271 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -278.288037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.288037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.303430 (E_RNA) where: Base-Base interactions energy: -150.596 where: short stacking energy: -77.268 Base-Backbone interact. energy: 2.392 local terms energy: -130.099160 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -22.532 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -665.216249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.216249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.586952 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -204.217 Base-Backbone interact. energy: -0.031 local terms energy: -227.654449 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: 2.371 (S_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: 367 Temperature: 0.950000 Total energy: -630.344499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.344499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.459526 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -183.430 Base-Backbone interact. energy: -0.840 local terms energy: -226.599676 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 2.115 (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: 367 Temperature: 1.000000 Total energy: -614.040557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.040557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.586246 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -187.730 Base-Backbone interact. energy: -0.662 local terms energy: -205.925296 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -619.515357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.515357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.128240 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -190.748 Base-Backbone interact. energy: -0.146 local terms energy: -204.913268 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -69.544 Dist. restrs. and SS energy: 2.613 (S_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: 367 Temperature: 1.100000 Total energy: -554.624726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.624726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383516 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -173.912 Base-Backbone interact. energy: -0.066 local terms energy: -187.754377 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -476.076109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.076109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.099947 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.776 local terms energy: -164.878538 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.608 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -484.482471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.482471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.813314 (E_RNA) where: Base-Base interactions energy: -319.207 where: short stacking energy: -136.987 Base-Backbone interact. energy: 3.445 local terms energy: -173.051308 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 4.331 (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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -332.677428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.588489 (E_RNA) where: Base-Base interactions energy: -197.812 where: short stacking energy: -75.746 Base-Backbone interact. energy: -0.207 local terms energy: -136.569603 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 1.911 (S_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: 367 Temperature: 1.300000 Total energy: -336.493071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.493071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.747354 (E_RNA) where: Base-Base interactions energy: -190.873 where: short stacking energy: -99.919 Base-Backbone interact. energy: 0.213 local terms energy: -146.086808 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -284.905093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.905093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.182220 (E_RNA) where: Base-Base interactions energy: -157.873 where: short stacking energy: -58.541 Base-Backbone interact. energy: -0.739 local terms energy: -126.570655 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -649.225373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.225373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.316154 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -198.386 Base-Backbone interact. energy: -0.062 local terms energy: -225.707404 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -630.744204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.744204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.543219 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -187.133 Base-Backbone interact. energy: -0.127 local terms energy: -216.854606 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -626.443219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.443219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.837151 (E_RNA) where: Base-Base interactions energy: -420.422 where: short stacking energy: -179.140 Base-Backbone interact. energy: -0.064 local terms energy: -208.350334 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -600.342543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263548 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -192.876 Base-Backbone interact. energy: -0.261 local terms energy: -207.671434 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: 2.921 (S_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: 368 Temperature: 1.100000 Total energy: -560.780075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.780075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.525259 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -160.608 Base-Backbone interact. energy: 0.650 local terms energy: -196.841229 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -460.738822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.738822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.829703 (E_RNA) where: Base-Base interactions energy: -284.771 where: short stacking energy: -125.315 Base-Backbone interact. energy: -1.412 local terms energy: -174.645785 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -504.889687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.889687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.574985 (E_RNA) where: Base-Base interactions energy: -328.209 where: short stacking energy: -175.498 Base-Backbone interact. energy: -1.111 local terms energy: -181.255627 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 5.685 (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: 368 Temperature: 1.250000 Total energy: -334.024814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.024814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.198757 (E_RNA) where: Base-Base interactions energy: -208.836 where: short stacking energy: -97.338 Base-Backbone interact. energy: 2.158 local terms energy: -131.520597 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 4.174 (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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -326.687028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.687028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.159261 (E_RNA) where: Base-Base interactions energy: -200.122 where: short stacking energy: -79.162 Base-Backbone interact. energy: -2.243 local terms energy: -124.794483 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -273.653401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.653401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.975651 (E_RNA) where: Base-Base interactions energy: -141.340 where: short stacking energy: -65.391 Base-Backbone interact. energy: 0.387 local terms energy: -133.022494 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -648.110947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.110947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.567203 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -203.072 Base-Backbone interact. energy: -0.060 local terms energy: -223.556061 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 2.456 (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: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -640.745941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.745941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.135114 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -189.825 Base-Backbone interact. energy: -0.533 local terms energy: -225.067127 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -614.318235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.139950 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -184.188 Base-Backbone interact. energy: -0.222 local terms energy: -214.329072 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 1.822 (S_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: 369 Temperature: 1.050000 Total energy: -615.308241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.308241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.358195 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -179.580 Base-Backbone interact. energy: -0.173 local terms energy: -212.996106 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -550.216561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282441 (E_RNA) where: Base-Base interactions energy: -357.495 where: short stacking energy: -177.632 Base-Backbone interact. energy: 2.453 local terms energy: -198.240610 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -505.432878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.799433 (E_RNA) where: Base-Base interactions energy: -332.157 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.261 local terms energy: -177.381661 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -438.806678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.806678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.989169 (E_RNA) where: Base-Base interactions energy: -259.739 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.176 local terms energy: -179.074802 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -35.097 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -368.386768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.386768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.638268 (E_RNA) where: Base-Base interactions energy: -231.335 where: short stacking energy: -105.543 Base-Backbone interact. energy: 1.601 local terms energy: -140.904892 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -287.508886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.508886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.929762 (E_RNA) where: Base-Base interactions energy: -167.646 where: short stacking energy: -74.183 Base-Backbone interact. energy: 2.242 local terms energy: -124.526015 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -282.541832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.541832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.864775 (E_RNA) where: Base-Base interactions energy: -155.021 where: short stacking energy: -76.346 Base-Backbone interact. energy: -1.928 local terms energy: -125.915844 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -9.746 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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -647.334550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.334550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.277001 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -202.202 Base-Backbone interact. energy: -0.323 local terms energy: -222.339648 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -60.575 Dist. restrs. and SS energy: 2.942 (S_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: 370 Temperature: 0.950000 Total energy: -624.991911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.991911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.333406 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -181.296 Base-Backbone interact. energy: -1.013 local terms energy: -213.181400 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -59.382 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -628.083883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.083883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.004871 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -199.180 Base-Backbone interact. energy: -0.431 local terms energy: -191.545781 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: 1.921 (S_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: 370 Temperature: 1.050000 Total energy: -615.136257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.136257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.598682 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -181.707 Base-Backbone interact. energy: -0.145 local terms energy: -201.628863 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -57.477 Dist. restrs. and SS energy: 2.462 (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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -536.466434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.466434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912115 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.846 local terms energy: -201.863223 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 4.446 (S_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: 370 Temperature: 1.150000 Total energy: -525.795530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.795530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.688489 (E_RNA) where: Base-Base interactions energy: -340.007 where: short stacking energy: -132.789 Base-Backbone interact. energy: 0.836 local terms energy: -188.517332 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -467.598846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.598846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.960602 (E_RNA) where: Base-Base interactions energy: -317.461 where: short stacking energy: -133.182 Base-Backbone interact. energy: -1.351 local terms energy: -149.148731 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -362.252815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.252815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.744279 (E_RNA) where: Base-Base interactions energy: -218.935 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.445 local terms energy: -145.364391 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -278.861773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.861773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.052304 (E_RNA) where: Base-Base interactions energy: -154.987 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.267 local terms energy: -126.797995 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -263.811020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.811020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.254494 (E_RNA) where: Base-Base interactions energy: -144.652 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.633 local terms energy: -118.969548 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -653.638791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.638791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.911839 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -193.194 Base-Backbone interact. energy: 0.346 local terms energy: -222.801580 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -633.937588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.937588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.748954 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -195.222 Base-Backbone interact. energy: -0.146 local terms energy: -218.766095 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -609.736820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.976257 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -177.776 Base-Backbone interact. energy: 1.058 local terms energy: -203.887354 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -602.820187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585107 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -178.784 Base-Backbone interact. energy: -1.056 local terms energy: -197.795772 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: 1.765 (S_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: 371 Temperature: 1.100000 Total energy: -534.421627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.421627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.703800 (E_RNA) where: Base-Base interactions energy: -351.055 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.675 local terms energy: -188.973828 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -53.185 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -508.030522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.030522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.315910 (E_RNA) where: Base-Base interactions energy: -340.951 where: short stacking energy: -139.248 Base-Backbone interact. energy: -0.217 local terms energy: -169.147888 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 2.285 (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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -446.093007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.093007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.126466 (E_RNA) where: Base-Base interactions energy: -276.478 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.224 local terms energy: -169.423752 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -35.354 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: 371 Temperature: 1.250000 Total energy: -355.316717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.316717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.903883 (E_RNA) where: Base-Base interactions energy: -207.285 where: short stacking energy: -90.582 Base-Backbone interact. energy: -1.108 local terms energy: -149.511371 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -298.020585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.020585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.362416 (E_RNA) where: Base-Base interactions energy: -168.050 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.257 local terms energy: -132.056160 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 2.342 (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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -258.713050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.713050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.354922 (E_RNA) where: Base-Base interactions energy: -130.653 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.558 local terms energy: -128.143720 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -6.499 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -648.076383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.076383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.035219 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -205.056 Base-Backbone interact. energy: -0.038 local terms energy: -224.703281 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -628.646408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.063697 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -192.328 Base-Backbone interact. energy: -0.086 local terms energy: -213.244230 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -628.406174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.406174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.445418 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -179.336 Base-Backbone interact. energy: -0.694 local terms energy: -208.795181 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -628.058940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.058940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.623450 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -180.379 Base-Backbone interact. energy: 0.647 local terms energy: -217.855610 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -486.601080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.601080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.201111 (E_RNA) where: Base-Base interactions energy: -305.614 where: short stacking energy: -125.927 Base-Backbone interact. energy: 2.669 local terms energy: -185.256343 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 1.600 (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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -530.697900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.697900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758147 (E_RNA) where: Base-Base interactions energy: -338.149 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.430 local terms energy: -196.178572 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -459.413147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.475753 (E_RNA) where: Base-Base interactions energy: -294.895 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.651 local terms energy: -163.929743 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -28.789 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: 372 Temperature: 1.250000 Total energy: -337.649121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.649121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.791281 (E_RNA) where: Base-Base interactions energy: -206.264 where: short stacking energy: -86.498 Base-Backbone interact. energy: 0.417 local terms energy: -133.943733 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -365.080919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.080919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.486006 (E_RNA) where: Base-Base interactions energy: -236.548 where: short stacking energy: -97.238 Base-Backbone interact. energy: -1.085 local terms energy: -127.852606 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -268.935953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.758664 (E_RNA) where: Base-Base interactions energy: -138.455 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.489 local terms energy: -131.814199 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -645.671483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.671483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.143482 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -208.810 Base-Backbone interact. energy: -0.215 local terms energy: -222.564649 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -62.949 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: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -627.719723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.719723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.197903 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -195.068 Base-Backbone interact. energy: -0.072 local terms energy: -212.820653 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 2.478 (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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -614.756189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.756189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.633294 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -183.169 Base-Backbone interact. energy: -1.007 local terms energy: -198.192405 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 2.877 (S_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: 373 Temperature: 1.050000 Total energy: -601.812976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.812976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051081 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.951 local terms energy: -210.757900 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -54.485 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -520.287233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.287233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.750465 (E_RNA) where: Base-Base interactions energy: -345.171 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.535 local terms energy: -177.044113 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -45.637 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -549.876268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.876268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780042 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.741 local terms energy: -178.901850 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -448.979181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.979181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.085389 (E_RNA) where: Base-Base interactions energy: -286.595 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.805 local terms energy: -161.685041 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -356.009402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.009402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.012291 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.736 local terms energy: -139.658798 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 2.003 (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: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -331.003490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.003490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.508634 (E_RNA) where: Base-Base interactions energy: -215.130 where: short stacking energy: -95.236 Base-Backbone interact. energy: 1.298 local terms energy: -120.676494 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -244.130855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.130855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.455052 (E_RNA) where: Base-Base interactions energy: -134.251 where: short stacking energy: -75.031 Base-Backbone interact. energy: -0.771 local terms energy: -118.433255 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -650.143049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.143049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.016901 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -193.341 Base-Backbone interact. energy: -0.049 local terms energy: -223.182698 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -628.879038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.879038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.382309 (E_RNA) where: Base-Base interactions energy: -410.193 where: short stacking energy: -180.895 Base-Backbone interact. energy: 1.303 local terms energy: -222.492621 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 2.503 (S_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: 374 Temperature: 1.000000 Total energy: -623.083377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.083377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.505641 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -193.038 Base-Backbone interact. energy: -0.337 local terms energy: -207.205882 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -621.154997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.154997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.341899 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -180.598 Base-Backbone interact. energy: -0.498 local terms energy: -216.259061 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 2.187 (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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -568.838675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163041 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -181.562 Base-Backbone interact. energy: 0.553 local terms energy: -191.904715 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -497.136988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.136988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398734 (E_RNA) where: Base-Base interactions energy: -328.525 where: short stacking energy: -133.942 Base-Backbone interact. energy: -1.636 local terms energy: -169.238305 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -454.282312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.282312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.724624 (E_RNA) where: Base-Base interactions energy: -283.375 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.193 local terms energy: -171.156660 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -330.226685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.226685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.633056 (E_RNA) where: Base-Base interactions energy: -190.289 where: short stacking energy: -94.880 Base-Backbone interact. energy: 0.437 local terms energy: -143.781333 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 3.406 (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: 374 Temperature: 1.300000 Total energy: -326.512888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.512888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520843 (E_RNA) where: Base-Base interactions energy: -216.667 where: short stacking energy: -77.378 Base-Backbone interact. energy: 3.536 local terms energy: -115.390665 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 2.008 (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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -255.034941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.034941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.728293 (E_RNA) where: Base-Base interactions energy: -131.422 where: short stacking energy: -72.269 Base-Backbone interact. energy: 0.791 local terms energy: -127.097599 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -651.165370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.165370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.429336 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -205.976 Base-Backbone interact. energy: -0.469 local terms energy: -227.549997 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -69.069 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -648.587708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.587708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.582188 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -199.716 Base-Backbone interact. energy: -0.129 local terms energy: -228.453847 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -628.525150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.525150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.520041 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -189.502 Base-Backbone interact. energy: -0.810 local terms energy: -210.773992 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -616.051019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.051019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.946015 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -185.381 Base-Backbone interact. energy: -0.118 local terms energy: -210.400458 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -580.278450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.278450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263807 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -189.339 Base-Backbone interact. energy: -0.170 local terms energy: -203.595613 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -508.068396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.721113 (E_RNA) where: Base-Base interactions energy: -338.832 where: short stacking energy: -144.230 Base-Backbone interact. energy: -0.323 local terms energy: -170.566110 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -473.206009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.206009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426771 (E_RNA) where: Base-Base interactions energy: -326.832 where: short stacking energy: -137.576 Base-Backbone interact. energy: 2.026 local terms energy: -148.621098 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -36.701 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -337.535791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.535791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.544634 (E_RNA) where: Base-Base interactions energy: -203.852 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.703 local terms energy: -132.990060 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -9.242 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: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -318.164873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.164873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.211868 (E_RNA) where: Base-Base interactions energy: -180.562 where: short stacking energy: -85.419 Base-Backbone interact. energy: -1.221 local terms energy: -137.429082 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -328.156234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.156234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.864997 (E_RNA) where: Base-Base interactions energy: -190.244 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.271 local terms energy: -140.350209 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -647.785765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.785765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.593407 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -191.889 Base-Backbone interact. energy: -0.015 local terms energy: -236.190702 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -639.298309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.298309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.776891 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -196.453 Base-Backbone interact. energy: -0.349 local terms energy: -213.948331 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -60.507 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -611.883805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.986557 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.331 local terms energy: -218.220190 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -609.040587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.040587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.866693 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -185.463 Base-Backbone interact. energy: -1.129 local terms energy: -223.727366 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 1.826 (S_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: 376 Temperature: 1.100000 Total energy: -589.145874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514363 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -189.933 Base-Backbone interact. energy: 0.750 local terms energy: -202.082731 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -63.190 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -501.294266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.294266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205287 (E_RNA) where: Base-Base interactions energy: -321.223 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.506 local terms energy: -180.476333 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -483.474495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.474495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.862801 (E_RNA) where: Base-Base interactions energy: -316.935 where: short stacking energy: -124.915 Base-Backbone interact. energy: -0.880 local terms energy: -166.048403 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -31.781 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: 376 Temperature: 1.250000 Total energy: -333.743328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.743328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.879496 (E_RNA) where: Base-Base interactions energy: -207.786 where: short stacking energy: -81.716 Base-Backbone interact. energy: 1.876 local terms energy: -127.969798 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -350.781209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.716819 (E_RNA) where: Base-Base interactions energy: -203.508 where: short stacking energy: -99.854 Base-Backbone interact. energy: -0.799 local terms energy: -147.409969 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -322.785894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.785894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279707 (E_RNA) where: Base-Base interactions energy: -199.351 where: short stacking energy: -78.821 Base-Backbone interact. energy: 1.228 local terms energy: -125.156160 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -640.939176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.939176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.391401 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -193.297 Base-Backbone interact. energy: 0.791 local terms energy: -221.091888 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -626.052724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.052724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.443231 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -185.347 Base-Backbone interact. energy: -0.028 local terms energy: -213.496806 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -630.993565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.993565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.550530 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -193.021 Base-Backbone interact. energy: 0.236 local terms energy: -209.805217 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -586.880594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.880594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338170 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -175.492 Base-Backbone interact. energy: -1.177 local terms energy: -206.992269 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 2.458 (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: 377 Temperature: 1.100000 Total energy: -594.855405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.855405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.232579 (E_RNA) where: Base-Base interactions energy: -385.276 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.444 local terms energy: -210.512886 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -488.744881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.744881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756756 (E_RNA) where: Base-Base interactions energy: -324.756 where: short stacking energy: -145.463 Base-Backbone interact. energy: -1.820 local terms energy: -162.180895 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -39.441 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -467.444713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.009733 (E_RNA) where: Base-Base interactions energy: -322.854 where: short stacking energy: -123.378 Base-Backbone interact. energy: 0.073 local terms energy: -145.228602 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -416.753904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.753904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.740783 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.315 local terms energy: -150.989991 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -298.819265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.152897 (E_RNA) where: Base-Base interactions energy: -171.683 where: short stacking energy: -82.740 Base-Backbone interact. energy: -2.065 local terms energy: -126.404260 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -288.209090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.209090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.442717 (E_RNA) where: Base-Base interactions energy: -164.067 where: short stacking energy: -75.736 Base-Backbone interact. energy: 2.501 local terms energy: -126.876486 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -13.669 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -653.044003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.044003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.291802 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -200.048 Base-Backbone interact. energy: 1.080 local terms energy: -223.216605 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -632.950498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.950498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.510423 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -195.786 Base-Backbone interact. energy: 0.143 local terms energy: -205.480514 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -633.033388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.033388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.387273 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -197.823 Base-Backbone interact. energy: 1.060 local terms energy: -215.121511 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -67.914 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.856916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078507 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -174.764 Base-Backbone interact. energy: 0.303 local terms energy: -195.624564 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -586.691506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394775 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.929 local terms energy: -193.200655 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -500.719514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.719514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266761 (E_RNA) where: Base-Base interactions energy: -320.102 where: short stacking energy: -135.615 Base-Backbone interact. energy: -0.381 local terms energy: -181.784145 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -436.407506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.407506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.867622 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.531 local terms energy: -172.610672 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -386.934932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.934932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.095228 (E_RNA) where: Base-Base interactions energy: -227.273 where: short stacking energy: -101.186 Base-Backbone interact. energy: -0.276 local terms energy: -161.546314 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -263.364813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.364813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.682127 (E_RNA) where: Base-Base interactions energy: -144.394 where: short stacking energy: -67.256 Base-Backbone interact. energy: 1.063 local terms energy: -120.351336 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -288.424322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.424322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.543691 (E_RNA) where: Base-Base interactions energy: -174.316 where: short stacking energy: -75.203 Base-Backbone interact. energy: -2.821 local terms energy: -111.406692 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -15.603 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -634.826953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.826953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.418920 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -189.178 Base-Backbone interact. energy: -0.448 local terms energy: -225.137080 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -641.158325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.158325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.180043 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -189.295 Base-Backbone interact. energy: -1.514 local terms energy: -215.984408 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 2.022 (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: 379 Temperature: 1.000000 Total energy: -613.162127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.162127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.726036 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -175.727 Base-Backbone interact. energy: -0.442 local terms energy: -211.787971 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -610.607081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.607081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.852520 (E_RNA) where: Base-Base interactions energy: -424.686 where: short stacking energy: -179.444 Base-Backbone interact. energy: -0.465 local terms energy: -187.701805 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -588.680428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381885 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.603 local terms energy: -194.910597 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -447.475544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.475544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.787783 (E_RNA) where: Base-Base interactions energy: -301.727 where: short stacking energy: -132.334 Base-Backbone interact. energy: -1.112 local terms energy: -144.948729 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -414.524795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.524795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623693 (E_RNA) where: Base-Base interactions energy: -245.286 where: short stacking energy: -103.462 Base-Backbone interact. energy: -2.730 local terms energy: -167.607549 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -364.723708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.723708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.764301 (E_RNA) where: Base-Base interactions energy: -216.426 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.235 local terms energy: -150.104040 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -269.848853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.848853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.296864 (E_RNA) where: Base-Base interactions energy: -145.699 where: short stacking energy: -63.620 Base-Backbone interact. energy: -0.159 local terms energy: -124.438012 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -310.176799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.905468 (E_RNA) where: Base-Base interactions energy: -174.619 where: short stacking energy: -89.759 Base-Backbone interact. energy: 0.092 local terms energy: -136.378835 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -15.150 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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -647.490670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.490670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.621260 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -191.776 Base-Backbone interact. energy: 1.198 local terms energy: -224.264074 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -618.378516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.378516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.349229 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -193.821 Base-Backbone interact. energy: -0.140 local terms energy: -204.871156 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -613.332943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.332943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.515188 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -185.016 Base-Backbone interact. energy: -0.188 local terms energy: -202.906343 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -61.235 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -601.219956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.219956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917294 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -176.144 Base-Backbone interact. energy: -1.595 local terms energy: -209.497617 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -555.745801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.745801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.292016 (E_RNA) where: Base-Base interactions energy: -354.028 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.153 local terms energy: -204.110866 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -480.892808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.667427 (E_RNA) where: Base-Base interactions energy: -318.464 where: short stacking energy: -125.592 Base-Backbone interact. energy: 0.391 local terms energy: -163.593688 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -369.077638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.866315 (E_RNA) where: Base-Base interactions energy: -212.477 where: short stacking energy: -95.738 Base-Backbone interact. energy: 1.203 local terms energy: -158.592488 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -350.110870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.110870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.136356 (E_RNA) where: Base-Base interactions energy: -216.713 where: short stacking energy: -94.028 Base-Backbone interact. energy: 2.875 local terms energy: -139.297911 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 3.025 (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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -332.032868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.032868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.492378 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.852 local terms energy: -141.825879 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -279.155366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.155366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860381 (E_RNA) where: Base-Base interactions energy: -165.702 where: short stacking energy: -63.706 Base-Backbone interact. energy: -0.312 local terms energy: -113.846269 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -648.400417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.400417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.204373 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -195.419 Base-Backbone interact. energy: -0.681 local terms energy: -225.896252 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 1.804 (S_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: 381 Temperature: 0.950000 Total energy: -628.622827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.622827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.634951 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -198.633 Base-Backbone interact. energy: -0.324 local terms energy: -204.889691 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -57.822 Dist. restrs. and SS energy: 2.012 (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: 381 Temperature: 1.000000 Total energy: -635.189392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.189392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.143764 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -187.521 Base-Backbone interact. energy: -0.507 local terms energy: -215.421761 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -593.223022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689243 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -183.130 Base-Backbone interact. energy: -0.055 local terms energy: -190.436663 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -54.852 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -574.313270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.499344 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.303 local terms energy: -204.513331 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -56.201 Dist. restrs. and SS energy: 2.186 (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: 381 Temperature: 1.150000 Total energy: -430.469504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.469504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.787221 (E_RNA) where: Base-Base interactions energy: -263.115 where: short stacking energy: -114.874 Base-Backbone interact. energy: 2.627 local terms energy: -170.299133 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -378.233850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.233850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.210369 (E_RNA) where: Base-Base interactions energy: -238.931 where: short stacking energy: -99.491 Base-Backbone interact. energy: -1.095 local terms energy: -141.184718 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 2.977 (S_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: 381 Temperature: 1.250000 Total energy: -355.431519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.431519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.610736 (E_RNA) where: Base-Base interactions energy: -212.604 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.908 local terms energy: -142.098472 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -327.871382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.123332 (E_RNA) where: Base-Base interactions energy: -191.136 where: short stacking energy: -93.205 Base-Backbone interact. energy: -1.195 local terms energy: -139.792175 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -292.652107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.652107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.983293 (E_RNA) where: Base-Base interactions energy: -175.294 where: short stacking energy: -76.690 Base-Backbone interact. energy: 1.144 local terms energy: -118.833039 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -9.111 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -653.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.451700 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -197.980 Base-Backbone interact. energy: 0.545 local terms energy: -219.590295 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -630.107517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.107517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.658187 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -193.568 Base-Backbone interact. energy: -0.015 local terms energy: -209.360736 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -622.760016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.760016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.294139 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -189.387 Base-Backbone interact. energy: -1.632 local terms energy: -207.163611 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -611.670656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.670656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.292180 (E_RNA) where: Base-Base interactions energy: -415.724 where: short stacking energy: -191.569 Base-Backbone interact. energy: -0.131 local terms energy: -201.437477 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -578.136846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946437 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -180.725 Base-Backbone interact. energy: -0.205 local terms energy: -204.613173 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -449.148689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.148689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.315397 (E_RNA) where: Base-Base interactions energy: -280.977 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.742 local terms energy: -167.597321 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -384.687970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.687970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.918919 (E_RNA) where: Base-Base interactions energy: -240.570 where: short stacking energy: -114.384 Base-Backbone interact. energy: 0.709 local terms energy: -146.058241 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -338.429220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.429220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.791242 (E_RNA) where: Base-Base interactions energy: -193.684 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.691 local terms energy: -144.415850 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -26.827 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -313.971012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.971012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.680411 (E_RNA) where: Base-Base interactions energy: -161.549 where: short stacking energy: -85.564 Base-Backbone interact. energy: 0.549 local terms energy: -153.680081 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -306.501335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.501335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500456 (E_RNA) where: Base-Base interactions energy: -167.175 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.641 local terms energy: -142.684670 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -651.232573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.232573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.820476 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -189.492 Base-Backbone interact. energy: -0.785 local terms energy: -222.616660 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -637.733148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.733148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.844213 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -193.458 Base-Backbone interact. energy: 0.107 local terms energy: -232.378234 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -70.413 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -626.031211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.265965 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -195.355 Base-Backbone interact. energy: 1.999 local terms energy: -205.416664 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 2.235 (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: 383 Temperature: 1.050000 Total energy: -612.725241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.725241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.291926 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -183.641 Base-Backbone interact. energy: -0.683 local terms energy: -209.020749 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -588.547454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.547454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696526 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.457 local terms energy: -207.817573 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -455.425033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.425033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.709751 (E_RNA) where: Base-Base interactions energy: -278.886 where: short stacking energy: -143.434 Base-Backbone interact. energy: -1.688 local terms energy: -175.136177 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -35.968 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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -370.744301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.744301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.647724 (E_RNA) where: Base-Base interactions energy: -212.381 where: short stacking energy: -99.331 Base-Backbone interact. energy: -1.347 local terms energy: -157.919579 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -380.025612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.025612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.126568 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -108.769 Base-Backbone interact. energy: 1.063 local terms energy: -135.893197 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -298.092225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.092225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953675 (E_RNA) where: Base-Base interactions energy: -162.083 where: short stacking energy: -73.188 Base-Backbone interact. energy: -2.054 local terms energy: -137.816942 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 3.861 (S_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: 383 Temperature: 1.350000 Total energy: -294.813297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.813297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.833940 (E_RNA) where: Base-Base interactions energy: -175.014 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.112 local terms energy: -121.707682 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -645.413882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.413882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.652800 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -194.844 Base-Backbone interact. energy: -0.095 local terms energy: -221.489077 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -627.116420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.116420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.715529 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -191.370 Base-Backbone interact. energy: -0.051 local terms energy: -213.000409 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -627.967681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.967681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.281850 (E_RNA) where: Base-Base interactions energy: -416.616 where: short stacking energy: -200.694 Base-Backbone interact. energy: 2.952 local terms energy: -216.618181 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -67.302 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -597.237584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.237584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921007 (E_RNA) where: Base-Base interactions energy: -390.287 where: short stacking energy: -177.060 Base-Backbone interact. energy: -0.451 local terms energy: -209.183706 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -596.786763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.157020 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -180.084 Base-Backbone interact. energy: -0.031 local terms energy: -208.338148 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -455.855508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.855508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.398420 (E_RNA) where: Base-Base interactions energy: -282.954 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.007 local terms energy: -173.436806 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -367.062883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.062883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806224 (E_RNA) where: Base-Base interactions energy: -212.104 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.459 local terms energy: -157.243414 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -364.220744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.220744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.074935 (E_RNA) where: Base-Base interactions energy: -209.147 where: short stacking energy: -103.007 Base-Backbone interact. energy: -0.025 local terms energy: -158.902980 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. 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: -304.470996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.470996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.580420 (E_RNA) where: Base-Base interactions energy: -171.917 where: short stacking energy: -73.966 Base-Backbone interact. energy: -0.939 local terms energy: -131.723736 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -11.507 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -294.366323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.366323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.663981 (E_RNA) where: Base-Base interactions energy: -167.687 where: short stacking energy: -57.987 Base-Backbone interact. energy: -0.590 local terms energy: -127.387320 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -644.113940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.113940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.596617 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -194.901 Base-Backbone interact. energy: -0.791 local terms energy: -208.932450 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -633.612608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.612608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.884909 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -194.479 Base-Backbone interact. energy: -0.158 local terms energy: -222.804383 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: 1.272 (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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -626.557225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.557225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.234924 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -188.735 Base-Backbone interact. energy: -0.024 local terms energy: -224.221310 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -605.739091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.866563 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -178.627 Base-Backbone interact. energy: -0.268 local terms energy: -208.007206 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: 3.127 (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: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -584.058450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743651 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -182.226 Base-Backbone interact. energy: -0.008 local terms energy: -202.725855 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 4.685 (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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -449.410373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.433146 (E_RNA) where: Base-Base interactions energy: -279.222 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.723 local terms energy: -169.487277 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -30.909 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: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -385.656469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.656469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.717511 (E_RNA) where: Base-Base interactions energy: -227.796 where: short stacking energy: -119.129 Base-Backbone interact. energy: 0.068 local terms energy: -159.989219 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 2.061 (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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -361.460049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.460049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.649830 (E_RNA) where: Base-Base interactions energy: -196.418 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.277 local terms energy: -165.955189 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -303.772057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.772057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.029169 (E_RNA) where: Base-Base interactions energy: -167.492 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.175 local terms energy: -136.361734 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -274.434155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.434155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.530540 (E_RNA) where: Base-Base interactions energy: -163.033 where: short stacking energy: -61.503 Base-Backbone interact. energy: -0.022 local terms energy: -111.475984 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: 0.101 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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -659.813615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.813615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.152601 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -206.835 Base-Backbone interact. energy: -1.046 local terms energy: -225.173043 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -623.629976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.629976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.164165 (E_RNA) where: Base-Base interactions energy: -416.619 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.301 local terms energy: -209.244637 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -627.322328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.322328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.674383 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -172.937 Base-Backbone interact. energy: -1.223 local terms energy: -205.865107 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 2.352 (S_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: 386 Temperature: 1.050000 Total energy: -609.539166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.480274 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -181.377 Base-Backbone interact. energy: -0.155 local terms energy: -215.627440 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.171553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.171553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.726407 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -164.469 Base-Backbone interact. energy: 0.276 local terms energy: -201.807348 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -474.024257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.024257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.232510 (E_RNA) where: Base-Base interactions energy: -297.587 where: short stacking energy: -135.479 Base-Backbone interact. energy: -1.402 local terms energy: -175.243956 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -396.952687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.045235 (E_RNA) where: Base-Base interactions energy: -243.538 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.230 local terms energy: -155.277172 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -384.509716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.509716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.426587 (E_RNA) where: Base-Base interactions energy: -231.379 where: short stacking energy: -96.329 Base-Backbone interact. energy: -2.001 local terms energy: -152.046699 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -15.415 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -302.116764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.116764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.601603 (E_RNA) where: Base-Base interactions energy: -186.440 where: short stacking energy: -82.653 Base-Backbone interact. energy: 1.970 local terms energy: -118.131632 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -273.766497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.766497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.550191 (E_RNA) where: Base-Base interactions energy: -152.787 where: short stacking energy: -63.020 Base-Backbone interact. energy: 0.101 local terms energy: -122.864721 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -660.105380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.105380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.207769 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -199.724 Base-Backbone interact. energy: -0.296 local terms energy: -229.858478 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -627.927266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.927266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.131222 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -189.292 Base-Backbone interact. energy: -0.157 local terms energy: -207.853110 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 2.204 (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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -607.004175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.004175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975652 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.553 local terms energy: -198.980117 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 1.971 (S_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: 387 Temperature: 1.050000 Total energy: -613.254275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.254275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.101072 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -195.146 Base-Backbone interact. energy: -1.326 local terms energy: -207.811616 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.296442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.308940 (E_RNA) where: Base-Base interactions energy: -388.729 where: short stacking energy: -166.283 Base-Backbone interact. energy: 0.561 local terms energy: -199.140650 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -490.922161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.922161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.031069 (E_RNA) where: Base-Base interactions energy: -329.109 where: short stacking energy: -146.729 Base-Backbone interact. energy: -1.551 local terms energy: -160.370906 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -370.336618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.829102 (E_RNA) where: Base-Base interactions energy: -212.772 where: short stacking energy: -96.857 Base-Backbone interact. energy: 0.297 local terms energy: -158.354817 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -28.919 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -351.935500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.935500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.365758 (E_RNA) where: Base-Base interactions energy: -189.187 where: short stacking energy: -102.034 Base-Backbone interact. energy: 1.137 local terms energy: -164.315044 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -363.888356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.888356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.875154 (E_RNA) where: Base-Base interactions energy: -232.982 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.881 local terms energy: -132.011397 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -297.399993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.399993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.732091 (E_RNA) where: Base-Base interactions energy: -182.889 where: short stacking energy: -71.158 Base-Backbone interact. energy: -1.819 local terms energy: -113.023921 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -7.088 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: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -664.701677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.701677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.902627 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -198.267 Base-Backbone interact. energy: -0.064 local terms energy: -227.952738 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 2.201 (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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -639.811555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.811555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.990249 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -203.515 Base-Backbone interact. energy: -0.298 local terms energy: -220.052054 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 2.179 (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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -608.073894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499776 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -179.226 Base-Backbone interact. energy: -0.179 local terms energy: -206.127291 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: 2.426 (S_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: 388 Temperature: 1.050000 Total energy: -590.724599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305204 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -184.350 Base-Backbone interact. energy: -0.249 local terms energy: -192.121974 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -567.829044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780870 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -175.616 Base-Backbone interact. energy: -0.036 local terms energy: -190.964094 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -534.087442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.873220 (E_RNA) where: Base-Base interactions energy: -352.552 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.110 local terms energy: -183.210939 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -402.041048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.041048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.285774 (E_RNA) where: Base-Base interactions energy: -254.148 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.689 local terms energy: -149.448986 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -372.149936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.149936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.424838 (E_RNA) where: Base-Base interactions energy: -218.111 where: short stacking energy: -104.954 Base-Backbone interact. energy: -1.335 local terms energy: -152.978759 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -26.931 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: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -354.940458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.940458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.058783 (E_RNA) where: Base-Base interactions energy: -219.037 where: short stacking energy: -99.575 Base-Backbone interact. energy: 2.983 local terms energy: -141.003801 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 2.118 (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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -266.459494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.459494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.900747 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -70.038 Base-Backbone interact. energy: -0.919 local terms energy: -115.480866 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 1.441 (S_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: 389 Temperature: 0.900000 Total energy: -644.489351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.489351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.683084 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -195.484 Base-Backbone interact. energy: -0.217 local terms energy: -217.278606 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -643.307364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.307364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.448623 (E_RNA) where: Base-Base interactions energy: -425.267 where: short stacking energy: -184.170 Base-Backbone interact. energy: 0.461 local terms energy: -220.642837 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -617.753657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.753657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.365430 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -182.528 Base-Backbone interact. energy: -0.030 local terms energy: -203.656550 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -587.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306118 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -178.001 Base-Backbone interact. energy: -0.478 local terms energy: -207.394977 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 6.182 (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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -564.250670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530193 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -174.311 Base-Backbone interact. energy: 0.561 local terms energy: -180.822570 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -52.419 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -526.480143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.480143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.757812 (E_RNA) where: Base-Base interactions energy: -356.826 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.319 local terms energy: -169.612456 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.975 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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -370.320711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.320711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.342649 (E_RNA) where: Base-Base interactions energy: -226.393 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.926 local terms energy: -144.023390 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -354.460682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.460682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.298971 (E_RNA) where: Base-Base interactions energy: -214.477 where: short stacking energy: -96.756 Base-Backbone interact. energy: -0.585 local terms energy: -140.236872 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -370.033972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.033972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.230417 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -108.284 Base-Backbone interact. energy: -0.405 local terms energy: -138.979724 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 1.196 (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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -267.419782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.419782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.428212 (E_RNA) where: Base-Base interactions energy: -141.244 where: short stacking energy: -77.949 Base-Backbone interact. energy: -1.126 local terms energy: -128.057478 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 3.008 (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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -642.694443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.694443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.558729 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -178.691 Base-Backbone interact. energy: -0.470 local terms energy: -229.460385 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -645.499666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.499666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.020427 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -205.219 Base-Backbone interact. energy: -0.073 local terms energy: -229.071474 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -70.493 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -612.469504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.469504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.821005 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -190.997 Base-Backbone interact. energy: -1.286 local terms energy: -197.366854 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.786229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.786229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214014 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -178.576 Base-Backbone interact. energy: -1.240 local terms energy: -204.420734 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -569.479157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203903 (E_RNA) where: Base-Base interactions energy: -371.316 where: short stacking energy: -161.533 Base-Backbone interact. energy: 0.445 local terms energy: -201.333035 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -476.279766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.279766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.536345 (E_RNA) where: Base-Base interactions energy: -308.997 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.771 local terms energy: -166.768552 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -360.134288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.134288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.346964 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -100.660 Base-Backbone interact. energy: -0.253 local terms energy: -146.192360 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -17.915 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -363.324048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.324048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.128333 (E_RNA) where: Base-Base interactions energy: -213.576 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.869 local terms energy: -150.683006 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -305.219433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.219433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.172395 (E_RNA) where: Base-Base interactions energy: -178.547 where: short stacking energy: -79.460 Base-Backbone interact. energy: -0.521 local terms energy: -127.103818 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -3.084 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -277.707122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.707122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.884123 (E_RNA) where: Base-Base interactions energy: -154.891 where: short stacking energy: -76.525 Base-Backbone interact. energy: 1.086 local terms energy: -124.078975 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -10.446 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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -640.088486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.088486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.450657 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -190.238 Base-Backbone interact. energy: 1.034 local terms energy: -219.736152 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -55.851 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -638.947912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.947912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.548301 (E_RNA) where: Base-Base interactions energy: -421.921 where: short stacking energy: -198.458 Base-Backbone interact. energy: 0.339 local terms energy: -219.965766 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -61.496 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -615.027475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.027475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.073457 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -180.553 Base-Backbone interact. energy: -0.125 local terms energy: -212.561772 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 2.046 (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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -602.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942262 (E_RNA) where: Base-Base interactions energy: -408.020 where: short stacking energy: -186.374 Base-Backbone interact. energy: -0.041 local terms energy: -196.880712 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -570.161779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033083 (E_RNA) where: Base-Base interactions energy: -374.243 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.468 local terms energy: -200.321688 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -484.678272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.678272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056830 (E_RNA) where: Base-Base interactions energy: -307.518 where: short stacking energy: -151.205 Base-Backbone interact. energy: -1.621 local terms energy: -175.918257 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -356.641281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.641281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.836540 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.799 local terms energy: -160.633240 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -318.323588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.323588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.412279 (E_RNA) where: Base-Base interactions energy: -169.878 where: short stacking energy: -78.575 Base-Backbone interact. energy: 0.129 local terms energy: -150.662837 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 2.089 (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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -308.434621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.434621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.439234 (E_RNA) where: Base-Base interactions energy: -186.802 where: short stacking energy: -94.678 Base-Backbone interact. energy: 1.374 local terms energy: -123.010862 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -2.151 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -338.415667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.415667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.466066 (E_RNA) where: Base-Base interactions energy: -216.009 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.395 local terms energy: -122.062246 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -659.053956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.053956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.918828 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -217.209 Base-Backbone interact. energy: -0.595 local terms energy: -223.975877 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -625.844567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.844567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.157826 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -182.678 Base-Backbone interact. energy: -0.251 local terms energy: -199.918110 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -629.674037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.674037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.473550 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -175.383 Base-Backbone interact. energy: -0.183 local terms energy: -218.967011 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: 1.800 (S_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: 392 Temperature: 1.050000 Total energy: -590.356000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480093 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.456 local terms energy: -206.147046 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 2.124 (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: 392 Temperature: 1.100000 Total energy: -560.319237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047182 (E_RNA) where: Base-Base interactions energy: -382.422 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.841 local terms energy: -182.784512 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -437.675578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.675578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.128307 (E_RNA) where: Base-Base interactions energy: -270.835 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.922 local terms energy: -166.371554 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -351.516392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.995288 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -98.329 Base-Backbone interact. energy: -1.200 local terms energy: -133.691339 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -10.945 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -348.694673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.694673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.722604 (E_RNA) where: Base-Base interactions energy: -196.044 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.595 local terms energy: -153.083654 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -340.577449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.577449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.814168 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -83.916 Base-Backbone interact. energy: 0.031 local terms energy: -142.258577 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -273.385035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.385035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.436782 (E_RNA) where: Base-Base interactions energy: -154.575 where: short stacking energy: -61.687 Base-Backbone interact. energy: 1.434 local terms energy: -120.295917 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -0.822 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -655.944773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.944773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.494525 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -209.759 Base-Backbone interact. energy: -0.010 local terms energy: -228.368290 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -70.452 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -635.991954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.991954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.076706 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -185.975 Base-Backbone interact. energy: -0.231 local terms energy: -216.020285 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 2.085 (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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -616.518149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.518149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.237621 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.353 local terms energy: -217.071461 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -59.082 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: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -607.753440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.668463 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -190.901 Base-Backbone interact. energy: -0.374 local terms energy: -211.172948 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -588.754851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.754851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637826 (E_RNA) where: Base-Base interactions energy: -397.711 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.237 local terms energy: -195.690548 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -449.809111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.809111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.005949 (E_RNA) where: Base-Base interactions energy: -283.584 where: short stacking energy: -129.999 Base-Backbone interact. energy: -2.158 local terms energy: -164.263730 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -372.553619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.553619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.696011 (E_RNA) where: Base-Base interactions energy: -222.273 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.967 local terms energy: -149.456365 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -327.193980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.193980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.453021 (E_RNA) where: Base-Base interactions energy: -173.162 where: short stacking energy: -92.727 Base-Backbone interact. energy: -0.116 local terms energy: -154.174607 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -318.309324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.370167 (E_RNA) where: Base-Base interactions energy: -181.309 where: short stacking energy: -86.722 Base-Backbone interact. energy: 0.693 local terms energy: -137.753653 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -270.164693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.164693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.555722 (E_RNA) where: Base-Base interactions energy: -148.819 where: short stacking energy: -63.800 Base-Backbone interact. energy: 3.256 local terms energy: -124.992673 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: 5.083 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -655.051898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.051898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.203919 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -203.161 Base-Backbone interact. energy: -0.068 local terms energy: -226.396241 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -644.566544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.566544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.427856 (E_RNA) where: Base-Base interactions energy: -433.423 where: short stacking energy: -195.767 Base-Backbone interact. energy: -1.402 local terms energy: -211.602865 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: 1.861 (S_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: 394 Temperature: 1.000000 Total energy: -611.897852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.897852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.506775 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.779 local terms energy: -208.163956 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -620.935873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.935873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.205183 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -180.724 Base-Backbone interact. energy: -1.156 local terms energy: -203.904139 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 2.269 (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: 394 Temperature: 1.100000 Total energy: -581.084563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151654 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -177.838 Base-Backbone interact. energy: -0.018 local terms energy: -193.138416 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -508.248099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.248099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.704969 (E_RNA) where: Base-Base interactions energy: -350.326 where: short stacking energy: -163.250 Base-Backbone interact. energy: -1.997 local terms energy: -156.382003 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -365.782321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.782321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.963078 (E_RNA) where: Base-Base interactions energy: -213.139 where: short stacking energy: -87.108 Base-Backbone interact. energy: -1.064 local terms energy: -152.759642 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 1.181 (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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -359.246858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.246858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.519105 (E_RNA) where: Base-Base interactions energy: -218.057 where: short stacking energy: -107.503 Base-Backbone interact. energy: -0.779 local terms energy: -140.682459 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -16.001 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -301.361040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.361040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.393414 (E_RNA) where: Base-Base interactions energy: -168.313 where: short stacking energy: -76.449 Base-Backbone interact. energy: -0.256 local terms energy: -132.824803 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -269.702138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.702138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.183872 (E_RNA) where: Base-Base interactions energy: -161.626 where: short stacking energy: -70.828 Base-Backbone interact. energy: -0.607 local terms energy: -107.951623 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -657.635845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.635845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.773384 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -208.956 Base-Backbone interact. energy: 0.635 local terms energy: -234.755738 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 2.138 (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: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -630.531652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.531652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.827625 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -185.628 Base-Backbone interact. energy: 0.690 local terms energy: -214.719814 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -614.629182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.629182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.593837 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -178.395 Base-Backbone interact. energy: -0.130 local terms energy: -220.448282 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -602.769652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796062 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -181.398 Base-Backbone interact. energy: -1.506 local terms energy: -216.761922 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: 3.026 (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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -601.140647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.140647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536651 (E_RNA) where: Base-Base interactions energy: -403.487 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.136 local terms energy: -198.913904 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -520.678148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.678148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.899154 (E_RNA) where: Base-Base interactions energy: -338.256 where: short stacking energy: -155.320 Base-Backbone interact. energy: -2.230 local terms energy: -180.413534 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -387.947381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.947381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.912126 (E_RNA) where: Base-Base interactions energy: -238.549 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.604 local terms energy: -149.759554 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -341.083882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.083882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.123379 (E_RNA) where: Base-Base interactions energy: -215.575 where: short stacking energy: -87.873 Base-Backbone interact. energy: -0.544 local terms energy: -126.004289 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 1.039 (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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -279.042365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.042365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.672427 (E_RNA) where: Base-Base interactions energy: -158.408 where: short stacking energy: -68.798 Base-Backbone interact. energy: 2.682 local terms energy: -123.946321 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -285.086632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.086632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.085297 (E_RNA) where: Base-Base interactions energy: -149.851 where: short stacking energy: -74.975 Base-Backbone interact. energy: -0.691 local terms energy: -135.542959 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -648.846380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.846380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.305884 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -199.222 Base-Backbone interact. energy: -0.377 local terms energy: -229.707825 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: 3.460 (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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -626.546502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.546502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.567675 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -177.210 Base-Backbone interact. energy: -0.241 local terms energy: -214.312461 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -57.147 Dist. restrs. and SS energy: 2.021 (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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -613.221448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.221448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.345597 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -182.297 Base-Backbone interact. energy: -0.182 local terms energy: -218.810099 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -593.703356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.703356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700836 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -179.635 Base-Backbone interact. energy: -0.064 local terms energy: -206.881776 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -583.521296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.807905 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -179.487 Base-Backbone interact. energy: -0.265 local terms energy: -197.581242 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 2.287 (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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -465.522593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.522593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.870892 (E_RNA) where: Base-Base interactions energy: -301.029 where: short stacking energy: -137.848 Base-Backbone interact. energy: 0.691 local terms energy: -165.532804 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -382.663203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.663203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.425399 (E_RNA) where: Base-Base interactions energy: -236.147 where: short stacking energy: -95.517 Base-Backbone interact. energy: 0.323 local terms energy: -149.601159 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 2.762 (S_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: 396 Temperature: 1.250000 Total energy: -389.382619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.382619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.660765 (E_RNA) where: Base-Base interactions energy: -252.663 where: short stacking energy: -104.437 Base-Backbone interact. energy: -2.194 local terms energy: -136.803305 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -332.136092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.136092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.288409 (E_RNA) where: Base-Base interactions energy: -189.511 where: short stacking energy: -88.987 Base-Backbone interact. energy: 0.432 local terms energy: -145.209402 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -310.482095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.482095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.633113 (E_RNA) where: Base-Base interactions energy: -167.795 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.529 local terms energy: -145.309308 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -652.869178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.869178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.273406 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -203.755 Base-Backbone interact. energy: -0.257 local terms energy: -228.804911 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -635.301932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.301932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.649008 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -183.098 Base-Backbone interact. energy: -0.378 local terms energy: -205.719804 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -608.145284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967838 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -186.725 Base-Backbone interact. energy: -0.269 local terms energy: -207.680726 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 1.823 (S_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: -586.175690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401754 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.001 local terms energy: -199.395873 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 2.226 (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: 397 Temperature: 1.100000 Total energy: -600.004844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994894 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.138 local terms energy: -200.507221 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -432.136191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.136191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.482362 (E_RNA) where: Base-Base interactions energy: -280.941 where: short stacking energy: -129.963 Base-Backbone interact. energy: 0.534 local terms energy: -153.075429 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -370.941537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.941537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.386547 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.777 local terms energy: -137.842169 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 1.445 (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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -433.435171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.435171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.473232 (E_RNA) where: Base-Base interactions energy: -286.833 where: short stacking energy: -120.163 Base-Backbone interact. energy: 0.097 local terms energy: -147.737541 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 1.038 (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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -330.880679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.880679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.158782 (E_RNA) where: Base-Base interactions energy: -199.842 where: short stacking energy: -95.073 Base-Backbone interact. energy: 0.711 local terms energy: -133.028160 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -342.926782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.926782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.011447 (E_RNA) where: Base-Base interactions energy: -213.618 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.439 local terms energy: -129.954441 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -34.303 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -648.112917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.907922 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -196.744 Base-Backbone interact. energy: -0.370 local terms energy: -216.421157 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -631.693274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.693274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.304732 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -189.720 Base-Backbone interact. energy: -0.142 local terms energy: -217.528090 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -619.289841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.289841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.531135 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -183.868 Base-Backbone interact. energy: -0.097 local terms energy: -218.565167 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.120320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700627 (E_RNA) where: Base-Base interactions energy: -381.378 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.148 local terms energy: -212.175131 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -53.231 Dist. restrs. and SS energy: 2.580 (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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -598.711963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716778 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -188.696 Base-Backbone interact. energy: -0.100 local terms energy: -206.185752 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 2.005 (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: 398 Temperature: 1.150000 Total energy: -419.514500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.514500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.682543 (E_RNA) where: Base-Base interactions energy: -264.035 where: short stacking energy: -105.459 Base-Backbone interact. energy: -0.911 local terms energy: -154.737005 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -22.640 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -398.033501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.033501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.184816 (E_RNA) where: Base-Base interactions energy: -244.876 where: short stacking energy: -109.156 Base-Backbone interact. energy: -1.358 local terms energy: -151.950718 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -344.363225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.363225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.051954 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -93.630 Base-Backbone interact. energy: -0.354 local terms energy: -145.295900 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -19.228 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: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -316.605250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.976711 (E_RNA) where: Base-Base interactions energy: -174.880 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.233 local terms energy: -143.863131 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -334.475996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.539076 (E_RNA) where: Base-Base interactions energy: -213.181 where: short stacking energy: -103.669 Base-Backbone interact. energy: 1.022 local terms energy: -123.380966 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 1.063 (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: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -641.399266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.399266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.941633 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -194.541 Base-Backbone interact. energy: 0.965 local terms energy: -214.586197 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -60.844 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -645.396581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.396581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.128825 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -192.595 Base-Backbone interact. energy: 0.656 local terms energy: -226.635842 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: 2.732 (S_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: 399 Temperature: 1.000000 Total energy: -621.949281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.949281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.614601 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -199.001 Base-Backbone interact. energy: -0.174 local terms energy: -211.551691 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -613.923844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.923844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.874119 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -187.470 Base-Backbone interact. energy: -0.766 local terms energy: -203.178207 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -561.798735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730356 (E_RNA) where: Base-Base interactions energy: -377.371 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.622 local terms energy: -184.737762 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -444.441480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.441480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.571425 (E_RNA) where: Base-Base interactions energy: -269.524 where: short stacking energy: -127.286 Base-Backbone interact. energy: -0.501 local terms energy: -174.545935 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -392.831926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.831926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.425704 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -97.184 Base-Backbone interact. energy: -2.014 local terms energy: -153.573194 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -20.878 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -318.180516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.180516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.454881 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.667 local terms energy: -115.362063 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 1.274 (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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -321.570560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.570560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.012762 (E_RNA) where: Base-Base interactions energy: -200.606 where: short stacking energy: -81.969 Base-Backbone interact. energy: -0.513 local terms energy: -121.894292 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -276.663505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.663505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.836929 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -62.059 Base-Backbone interact. energy: -1.837 local terms energy: -122.697107 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -646.414987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.414987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.105626 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -197.172 Base-Backbone interact. energy: 0.515 local terms energy: -235.147977 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -641.167080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.167080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.538942 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -189.823 Base-Backbone interact. energy: -0.307 local terms energy: -226.882646 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -616.868599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.868599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.592130 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -194.479 Base-Backbone interact. energy: -0.638 local terms energy: -215.309093 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -624.630764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.630764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.735493 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -184.664 Base-Backbone interact. energy: -0.771 local terms energy: -211.699490 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 2.105 (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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -590.779580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.779580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.942445 (E_RNA) where: Base-Base interactions energy: -390.827 where: short stacking energy: -174.585 Base-Backbone interact. energy: 0.810 local terms energy: -202.925303 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -449.250337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.250337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.750825 (E_RNA) where: Base-Base interactions energy: -283.569 where: short stacking energy: -129.433 Base-Backbone interact. energy: 1.317 local terms energy: -167.498380 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -397.906514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.906514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.200523 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -114.904 Base-Backbone interact. energy: -0.437 local terms energy: -153.235215 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 1.294 (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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -312.948915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.948915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.122517 (E_RNA) where: Base-Base interactions energy: -190.981 where: short stacking energy: -73.477 Base-Backbone interact. energy: 0.529 local terms energy: -124.670462 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 2.174 (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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -319.943690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.943690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.529056 (E_RNA) where: Base-Base interactions energy: -179.953 where: short stacking energy: -68.275 Base-Backbone interact. energy: 1.770 local terms energy: -144.346518 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 2.585 (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: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -304.455257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.455257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.855920 (E_RNA) where: Base-Base interactions energy: -180.210 where: short stacking energy: -63.926 Base-Backbone interact. energy: -1.914 local terms energy: -127.731732 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -653.740254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.740254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.344354 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -205.023 Base-Backbone interact. energy: 0.339 local terms energy: -236.027688 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -639.429269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.429269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.040723 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -200.531 Base-Backbone interact. energy: -0.031 local terms energy: -215.626826 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 1.611 (S_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: 401 Temperature: 1.000000 Total energy: -618.612151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.612151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.656695 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -187.347 Base-Backbone interact. energy: -0.907 local terms energy: -210.425214 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -610.686344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.745074 (E_RNA) where: Base-Base interactions energy: -403.241 where: short stacking energy: -189.570 Base-Backbone interact. energy: -0.697 local terms energy: -209.807547 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -585.852444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.852444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295779 (E_RNA) where: Base-Base interactions energy: -381.812 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.278 local terms energy: -207.205722 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -389.797675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133052 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -97.490 Base-Backbone interact. energy: -1.666 local terms energy: -155.269503 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -443.572443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.572443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.670404 (E_RNA) where: Base-Base interactions energy: -261.947 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.398 local terms energy: -181.325267 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -329.333702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.333702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.316647 (E_RNA) where: Base-Base interactions energy: -191.767 where: short stacking energy: -85.538 Base-Backbone interact. energy: 0.097 local terms energy: -138.646933 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -285.007571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.007571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.966970 (E_RNA) where: Base-Base interactions energy: -162.740 where: short stacking energy: -92.343 Base-Backbone interact. energy: -1.581 local terms energy: -125.645190 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -321.328471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.328471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.845743 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -83.502 Base-Backbone interact. energy: -2.098 local terms energy: -123.239297 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -660.809108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.809108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.350788 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -201.819 Base-Backbone interact. energy: 1.031 local terms energy: -220.094841 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -642.944597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.944597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.169418 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -209.595 Base-Backbone interact. energy: -0.411 local terms energy: -220.910724 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 3.225 (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: 402 Temperature: 1.000000 Total energy: -620.547029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.547029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.718259 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -186.068 Base-Backbone interact. energy: 0.164 local terms energy: -203.104684 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 2.171 (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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -608.854772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.854772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.591173 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -180.279 Base-Backbone interact. energy: -0.174 local terms energy: -201.432257 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -615.566905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.566905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.572995 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -185.992 Base-Backbone interact. energy: -1.841 local terms energy: -211.111399 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -471.342600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.342600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.570702 (E_RNA) where: Base-Base interactions energy: -292.065 where: short stacking energy: -130.849 Base-Backbone interact. energy: -1.829 local terms energy: -177.676608 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -45.358 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -458.194246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.194246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.406992 (E_RNA) where: Base-Base interactions energy: -288.824 where: short stacking energy: -139.584 Base-Backbone interact. energy: -1.007 local terms energy: -168.576085 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -35.592 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: 402 Temperature: 1.250000 Total energy: -321.962814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.962814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394576 (E_RNA) where: Base-Base interactions energy: -181.538 where: short stacking energy: -97.384 Base-Backbone interact. energy: -0.757 local terms energy: -146.099697 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -282.236034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.236034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.522353 (E_RNA) where: Base-Base interactions energy: -165.141 where: short stacking energy: -69.040 Base-Backbone interact. energy: 0.026 local terms energy: -120.407078 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -311.294639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.294639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.027509 (E_RNA) where: Base-Base interactions energy: -191.563 where: short stacking energy: -87.449 Base-Backbone interact. energy: 0.119 local terms energy: -120.584161 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -13.663 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -662.694440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.694440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.877179 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -207.074 Base-Backbone interact. energy: -0.327 local terms energy: -227.286740 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -630.445455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.445455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.514462 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -196.768 Base-Backbone interact. energy: -0.174 local terms energy: -219.046575 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -614.479149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.479149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.136393 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -185.213 Base-Backbone interact. energy: -0.742 local terms energy: -215.606466 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -58.064 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -602.944611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.335018 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -182.793 Base-Backbone interact. energy: -0.241 local terms energy: -196.213219 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -585.635842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827590 (E_RNA) where: Base-Base interactions energy: -388.433 where: short stacking energy: -181.091 Base-Backbone interact. energy: -0.055 local terms energy: -199.339697 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 2.192 (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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -435.978253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.978253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.052048 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.248 local terms energy: -180.029199 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -404.402804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.402804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.654582 (E_RNA) where: Base-Base interactions energy: -244.306 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.649 local terms energy: -159.700145 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -21.868 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -351.784532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.784532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.818190 (E_RNA) where: Base-Base interactions energy: -216.120 where: short stacking energy: -105.804 Base-Backbone interact. energy: -2.566 local terms energy: -135.132224 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 2.034 (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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -295.462580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.462580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.752921 (E_RNA) where: Base-Base interactions energy: -179.724 where: short stacking energy: -90.466 Base-Backbone interact. energy: -1.120 local terms energy: -116.908692 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 2.290 (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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -277.655726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.655726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.578950 (E_RNA) where: Base-Base interactions energy: -148.416 where: short stacking energy: -74.408 Base-Backbone interact. energy: 0.219 local terms energy: -132.382270 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -637.606276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.606276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.330563 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -183.975 Base-Backbone interact. energy: -0.241 local terms energy: -219.726032 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -63.543 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -650.603038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.603038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.792101 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -191.762 Base-Backbone interact. energy: -0.052 local terms energy: -221.850685 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: 2.189 (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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -614.585467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.760519 (E_RNA) where: Base-Base interactions energy: -404.235 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.646 local terms energy: -211.878938 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -597.322434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.322434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569117 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -182.254 Base-Backbone interact. energy: -0.891 local terms energy: -199.319412 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -594.567240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.567240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521379 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.740 local terms energy: -201.237915 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 2.954 (S_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: 404 Temperature: 1.150000 Total energy: -441.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.889799 (E_RNA) where: Base-Base interactions energy: -273.073 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.977 local terms energy: -167.839991 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -35.162 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -408.253734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.253734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.372529 (E_RNA) where: Base-Base interactions energy: -252.996 where: short stacking energy: -111.421 Base-Backbone interact. energy: 0.213 local terms energy: -155.589133 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -22.649 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: 404 Temperature: 1.250000 Total energy: -362.783365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.783365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.148160 (E_RNA) where: Base-Base interactions energy: -232.135 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.274 local terms energy: -131.738364 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 1.365 (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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -307.726153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.726153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.279189 (E_RNA) where: Base-Base interactions energy: -167.706 where: short stacking energy: -73.296 Base-Backbone interact. energy: -1.048 local terms energy: -141.524794 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -294.810702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.810702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.378521 (E_RNA) where: Base-Base interactions energy: -172.265 where: short stacking energy: -81.630 Base-Backbone interact. energy: 1.101 local terms energy: -124.214018 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -2.806 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -657.612203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.612203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.215521 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -201.049 Base-Backbone interact. energy: -0.690 local terms energy: -220.064195 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 1.603 (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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -643.612521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.612521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.219209 (E_RNA) where: Base-Base interactions energy: -438.047 where: short stacking energy: -182.709 Base-Backbone interact. energy: -0.725 local terms energy: -207.446915 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -619.297573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.297573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.823366 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -200.498 Base-Backbone interact. energy: 0.135 local terms energy: -206.469910 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 2.526 (S_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: 405 Temperature: 1.050000 Total energy: -597.226719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.051560 (E_RNA) where: Base-Base interactions energy: -384.392 where: short stacking energy: -194.594 Base-Backbone interact. energy: -0.613 local terms energy: -215.047035 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -598.015292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293595 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -187.156 Base-Backbone interact. energy: 0.261 local terms energy: -205.319884 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -430.692362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.692362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.784696 (E_RNA) where: Base-Base interactions energy: -277.840 where: short stacking energy: -133.966 Base-Backbone interact. energy: 4.660 local terms energy: -157.604160 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -415.663088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.663088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.037759 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.678 local terms energy: -159.249626 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 2.375 (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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -363.760191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.760191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.980870 (E_RNA) where: Base-Base interactions energy: -207.850 where: short stacking energy: -88.975 Base-Backbone interact. energy: -0.373 local terms energy: -155.757930 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -304.957108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.957108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.606315 (E_RNA) where: Base-Base interactions energy: -184.800 where: short stacking energy: -81.147 Base-Backbone interact. energy: -1.039 local terms energy: -120.767547 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -298.864261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.864261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.336606 (E_RNA) where: Base-Base interactions energy: -173.990 where: short stacking energy: -66.342 Base-Backbone interact. energy: -1.077 local terms energy: -124.269842 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -6.930 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -662.792066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.792066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.164284 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -206.031 Base-Backbone interact. energy: -1.053 local terms energy: -218.817909 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -641.320137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.320137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.520029 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -193.519 Base-Backbone interact. energy: 0.841 local terms energy: -210.035791 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: 2.200 (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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -618.559402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.559402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.700639 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -198.157 Base-Backbone interact. energy: -0.108 local terms energy: -221.518726 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -621.077612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.077612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.668782 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -191.975 Base-Backbone interact. energy: 0.499 local terms energy: -203.654288 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -590.741434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.741434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.829076 (E_RNA) where: Base-Base interactions energy: -392.835 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.187 local terms energy: -199.807324 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -471.869222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.869222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.886575 (E_RNA) where: Base-Base interactions energy: -298.548 where: short stacking energy: -142.463 Base-Backbone interact. energy: 1.285 local terms energy: -174.623420 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -42.830 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -410.251521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.251521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.658775 (E_RNA) where: Base-Base interactions energy: -255.337 where: short stacking energy: -117.459 Base-Backbone interact. energy: -1.805 local terms energy: -157.517203 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -330.386262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.386262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.413298 (E_RNA) where: Base-Base interactions energy: -191.276 where: short stacking energy: -89.282 Base-Backbone interact. energy: 4.289 local terms energy: -143.426624 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -21.085 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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -315.587407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.587407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.508773 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -87.416 Base-Backbone interact. energy: -0.225 local terms energy: -127.323678 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -312.084580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.314901 (E_RNA) where: Base-Base interactions energy: -196.138 where: short stacking energy: -78.582 Base-Backbone interact. energy: -1.346 local terms energy: -114.830638 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -6.289 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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -653.190261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.190261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.109566 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -194.506 Base-Backbone interact. energy: -0.737 local terms energy: -218.853701 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -651.249268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.249268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.971705 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -195.660 Base-Backbone interact. energy: -0.547 local terms energy: -219.661202 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 2.722 (S_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: 407 Temperature: 1.000000 Total energy: -630.970024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.970024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.468801 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -182.037 Base-Backbone interact. energy: -1.385 local terms energy: -215.194159 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -612.616765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.616765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.653720 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -183.989 Base-Backbone interact. energy: -0.428 local terms energy: -209.569576 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: 3.037 (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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.082738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213696 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -178.140 Base-Backbone interact. energy: -1.839 local terms energy: -189.729327 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -432.228075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.228075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.485389 (E_RNA) where: Base-Base interactions energy: -271.475 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.821 local terms energy: -162.189102 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -479.976943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.976943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.200383 (E_RNA) where: Base-Base interactions energy: -308.817 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.473 local terms energy: -170.909891 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -388.233488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.233488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.592067 (E_RNA) where: Base-Base interactions energy: -235.223 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.279 local terms energy: -154.090158 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -330.093418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.093418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436594 (E_RNA) where: Base-Base interactions energy: -205.175 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.751 local terms energy: -126.510976 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -317.919390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.919390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.172607 (E_RNA) where: Base-Base interactions energy: -193.560 where: short stacking energy: -79.843 Base-Backbone interact. energy: 0.163 local terms energy: -124.775644 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -9.009 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -659.123265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.123265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.379421 (E_RNA) where: Base-Base interactions energy: -451.205 where: short stacking energy: -193.050 Base-Backbone interact. energy: -0.025 local terms energy: -210.149606 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -657.635227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.635227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.004273 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -197.146 Base-Backbone interact. energy: 0.996 local terms energy: -220.679720 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -634.871833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.871833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.662518 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -189.744 Base-Backbone interact. energy: -0.046 local terms energy: -225.613641 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -584.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882087 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -164.033 Base-Backbone interact. energy: 0.797 local terms energy: -200.850532 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -530.232843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.232843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.159891 (E_RNA) where: Base-Base interactions energy: -353.383 where: short stacking energy: -154.600 Base-Backbone interact. energy: -2.175 local terms energy: -177.601868 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -433.888337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.888337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.986604 (E_RNA) where: Base-Base interactions energy: -278.811 where: short stacking energy: -114.514 Base-Backbone interact. energy: -0.193 local terms energy: -154.982667 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -26.507 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -415.744400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.744400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.029477 (E_RNA) where: Base-Base interactions energy: -248.748 where: short stacking energy: -121.982 Base-Backbone interact. energy: 1.165 local terms energy: -168.446991 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -30.917 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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -363.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.890978 (E_RNA) where: Base-Base interactions energy: -221.620 where: short stacking energy: -104.554 Base-Backbone interact. energy: 0.205 local terms energy: -144.476250 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -345.364276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.364276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.613435 (E_RNA) where: Base-Base interactions energy: -207.609 where: short stacking energy: -89.237 Base-Backbone interact. energy: -1.763 local terms energy: -137.241518 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -303.536948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.536948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.177010 (E_RNA) where: Base-Base interactions energy: -183.933 where: short stacking energy: -72.179 Base-Backbone interact. energy: 0.275 local terms energy: -121.518446 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 1.640 (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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -664.190169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.190169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.115044 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -188.239 Base-Backbone interact. energy: -0.068 local terms energy: -228.082681 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 1.925 (S_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: 409 Temperature: 0.950000 Total energy: -637.403801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.403801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.076719 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -196.218 Base-Backbone interact. energy: -0.354 local terms energy: -207.336074 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -618.724122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.724122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.405455 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -204.258 Base-Backbone interact. energy: -0.866 local terms energy: -203.161118 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: 2.681 (S_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: 409 Temperature: 1.050000 Total energy: -602.252561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.110004 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -184.758 Base-Backbone interact. energy: -0.236 local terms energy: -200.765516 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 2.857 (S_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: 409 Temperature: 1.100000 Total energy: -539.722570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.722570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.902409 (E_RNA) where: Base-Base interactions energy: -359.686 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.236 local terms energy: -181.980206 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -466.017137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.017137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.876237 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.629 local terms energy: -165.317392 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -399.785700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.785700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.938642 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -119.277 Base-Backbone interact. energy: 3.930 local terms energy: -164.137396 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -25.406 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -348.678343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.678343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.853484 (E_RNA) where: Base-Base interactions energy: -215.760 where: short stacking energy: -91.304 Base-Backbone interact. energy: 0.513 local terms energy: -134.606151 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -324.467597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.467597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.074217 (E_RNA) where: Base-Base interactions energy: -196.959 where: short stacking energy: -97.684 Base-Backbone interact. energy: -1.170 local terms energy: -130.945856 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -302.038768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.038768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.378438 (E_RNA) where: Base-Base interactions energy: -170.701 where: short stacking energy: -71.128 Base-Backbone interact. energy: 0.549 local terms energy: -132.226068 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -666.461398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.461398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.694353 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -210.718 Base-Backbone interact. energy: -0.116 local terms energy: -228.810097 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -67.746 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -623.560569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.560569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.185442 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -191.311 Base-Backbone interact. energy: 0.817 local terms energy: -211.655165 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -614.943695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.943695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.160532 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -186.912 Base-Backbone interact. energy: -0.409 local terms energy: -204.094282 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -593.635094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831963 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -167.928 Base-Backbone interact. energy: 0.987 local terms energy: -202.388951 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: 3.197 (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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -606.657588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.657588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528508 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -192.084 Base-Backbone interact. energy: -0.943 local terms energy: -207.480901 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -68.160 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. 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: -452.325578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.325578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420228 (E_RNA) where: Base-Base interactions energy: -304.950 where: short stacking energy: -123.101 Base-Backbone interact. energy: -1.016 local terms energy: -146.454392 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -24.903 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -375.580307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.580307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.727849 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -108.939 Base-Backbone interact. energy: -0.349 local terms energy: -147.567023 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -27.496 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: 410 Temperature: 1.250000 Total energy: -361.880808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.880808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004751 (E_RNA) where: Base-Base interactions energy: -211.903 where: short stacking energy: -85.681 Base-Backbone interact. energy: -0.597 local terms energy: -151.504411 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 2.124 (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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -337.462715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.462715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.362919 (E_RNA) where: Base-Base interactions energy: -195.078 where: short stacking energy: -100.917 Base-Backbone interact. energy: 3.448 local terms energy: -148.733163 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -300.583283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.583283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.065271 (E_RNA) where: Base-Base interactions energy: -171.209 where: short stacking energy: -71.933 Base-Backbone interact. energy: -1.366 local terms energy: -130.490520 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -659.021890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.021890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.516503 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -195.535 Base-Backbone interact. energy: -0.046 local terms energy: -220.613220 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -636.784395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.784395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.721478 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -176.116 Base-Backbone interact. energy: -0.563 local terms energy: -202.853511 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -620.397892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.397892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.213260 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -180.997 Base-Backbone interact. energy: -0.311 local terms energy: -209.531659 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -620.134348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.134348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.992690 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -193.551 Base-Backbone interact. energy: 1.417 local terms energy: -221.082893 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -586.476873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753231 (E_RNA) where: Base-Base interactions energy: -382.625 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.481 local terms energy: -204.647112 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -463.233827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.233827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.257262 (E_RNA) where: Base-Base interactions energy: -294.337 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.767 local terms energy: -168.153780 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -24.624 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -345.523995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.523995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.823831 (E_RNA) where: Base-Base interactions energy: -200.709 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.011 local terms energy: -145.103944 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -18.848 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -356.148897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.148897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.587109 (E_RNA) where: Base-Base interactions energy: -218.989 where: short stacking energy: -94.627 Base-Backbone interact. energy: -0.045 local terms energy: -138.553464 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 1.438 (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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -330.833116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.833116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.129694 (E_RNA) where: Base-Base interactions energy: -182.978 where: short stacking energy: -91.946 Base-Backbone interact. energy: -1.106 local terms energy: -149.046113 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -325.927126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.927126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.898686 (E_RNA) where: Base-Base interactions energy: -178.543 where: short stacking energy: -79.497 Base-Backbone interact. energy: -1.101 local terms energy: -148.255043 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -655.194161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.194161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.446874 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -206.261 Base-Backbone interact. energy: -0.011 local terms energy: -218.518680 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -70.654 Dist. restrs. and SS energy: 2.253 (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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -622.337011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.337011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.668380 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -184.350 Base-Backbone interact. energy: -0.265 local terms energy: -213.801434 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -631.828297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.828297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.165540 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -200.686 Base-Backbone interact. energy: -0.660 local terms energy: -219.262786 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 1.337 (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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -611.168878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.168878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.977631 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -179.696 Base-Backbone interact. energy: -0.630 local terms energy: -202.912038 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -58.110 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -594.823418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965607 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.995 local terms energy: -209.342086 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -470.109119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.109119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.184272 (E_RNA) where: Base-Base interactions energy: -297.895 where: short stacking energy: -121.286 Base-Backbone interact. energy: 0.057 local terms energy: -172.346405 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -361.033516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.033516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.483258 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -100.865 Base-Backbone interact. energy: 2.543 local terms energy: -134.772515 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -292.600315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.600315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.753799 (E_RNA) where: Base-Base interactions energy: -168.072 where: short stacking energy: -84.966 Base-Backbone interact. energy: 2.784 local terms energy: -127.465535 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -332.842014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.712759 (E_RNA) where: Base-Base interactions energy: -184.070 where: short stacking energy: -90.243 Base-Backbone interact. energy: -0.504 local terms energy: -151.138715 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -327.573638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.573638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.906171 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -89.466 Base-Backbone interact. energy: 0.145 local terms energy: -128.603892 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -645.483944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.483944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.832975 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -196.349 Base-Backbone interact. energy: -0.241 local terms energy: -225.833597 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -67.675 Dist. restrs. and SS energy: 2.349 (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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -635.930540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.930540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.976734 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -201.951 Base-Backbone interact. energy: -0.032 local terms energy: -220.647230 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: 5.046 (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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -603.557898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.789645 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -181.836 Base-Backbone interact. energy: -0.214 local terms energy: -195.838752 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -61.720 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -588.198873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416861 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.141 local terms energy: -213.358928 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -588.741544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476838 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.333 local terms energy: -184.233666 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -491.652243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.652243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.689705 (E_RNA) where: Base-Base interactions energy: -322.587 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.872 local terms energy: -168.231351 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -335.116042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.116042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.275548 (E_RNA) where: Base-Base interactions energy: -205.039 where: short stacking energy: -78.377 Base-Backbone interact. energy: 2.457 local terms energy: -135.693451 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -306.219717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.219717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.350188 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -88.571 Base-Backbone interact. energy: 0.367 local terms energy: -129.103864 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -11.726 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -283.501335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.501335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.963760 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -76.330 Base-Backbone interact. energy: -1.419 local terms energy: -124.811016 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -307.872489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.574615 (E_RNA) where: Base-Base interactions energy: -171.310 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.906 local terms energy: -137.359328 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 1.702 (S_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: 414 Temperature: 0.900000 Total energy: -650.424881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.424881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.730219 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -189.370 Base-Backbone interact. energy: -0.760 local terms energy: -213.224176 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -637.770227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.770227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.594114 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -190.245 Base-Backbone interact. energy: -1.184 local terms energy: -215.747764 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 4.824 (S_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: 414 Temperature: 1.000000 Total energy: -621.296186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.296186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.606118 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -187.409 Base-Backbone interact. energy: 0.353 local terms energy: -223.637259 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -63.160 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -593.253891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988902 (E_RNA) where: Base-Base interactions energy: -389.036 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.621 local terms energy: -206.331146 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 2.735 (S_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: -592.528836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.528836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448646 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.531 local terms energy: -199.921000 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -500.478719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.478719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.525606 (E_RNA) where: Base-Base interactions energy: -340.320 where: short stacking energy: -155.011 Base-Backbone interact. energy: 4.320 local terms energy: -164.525816 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -363.029969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.029969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.444563 (E_RNA) where: Base-Base interactions energy: -217.216 where: short stacking energy: -113.021 Base-Backbone interact. energy: -0.606 local terms energy: -145.622260 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -19.558 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: 414 Temperature: 1.250000 Total energy: -317.373176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.373176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.501865 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -85.385 Base-Backbone interact. energy: 2.466 local terms energy: -131.222309 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -324.181303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.181303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.990103 (E_RNA) where: Base-Base interactions energy: -187.850 where: short stacking energy: -86.174 Base-Backbone interact. energy: -1.463 local terms energy: -136.676786 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -304.159773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.159773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.878824 (E_RNA) where: Base-Base interactions energy: -189.022 where: short stacking energy: -78.779 Base-Backbone interact. energy: -0.845 local terms energy: -116.012616 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 1.719 (S_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: 415 Temperature: 0.900000 Total energy: -632.063494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.063494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.437039 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -183.268 Base-Backbone interact. energy: 0.298 local terms energy: -202.732591 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -635.590649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.590649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.444397 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -180.938 Base-Backbone interact. energy: -0.023 local terms energy: -223.115842 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -640.098842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.098842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.713858 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -182.721 Base-Backbone interact. energy: 0.046 local terms energy: -218.376166 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -59.123 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -608.917354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.917354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.270386 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -179.687 Base-Backbone interact. energy: -0.984 local terms energy: -210.075994 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -592.596022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.596022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097908 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -165.502 Base-Backbone interact. energy: -1.427 local terms energy: -205.556848 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -467.308657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.308657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.474905 (E_RNA) where: Base-Base interactions energy: -303.410 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.935 local terms energy: -163.129963 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -34.597 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -390.379192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.379192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.323867 (E_RNA) where: Base-Base interactions energy: -236.209 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.468 local terms energy: -154.647042 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -343.951297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.951297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.060040 (E_RNA) where: Base-Base interactions energy: -199.972 where: short stacking energy: -78.362 Base-Backbone interact. energy: -1.064 local terms energy: -144.023857 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -310.479570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.479570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.682088 (E_RNA) where: Base-Base interactions energy: -186.026 where: short stacking energy: -80.638 Base-Backbone interact. energy: 2.438 local terms energy: -132.093816 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -309.656298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.656298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.735812 (E_RNA) where: Base-Base interactions energy: -173.016 where: short stacking energy: -70.719 Base-Backbone interact. energy: 2.015 local terms energy: -138.734736 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -641.695130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.695130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.024913 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -193.407 Base-Backbone interact. energy: -0.267 local terms energy: -220.896982 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -630.659937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.659937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.153901 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -196.358 Base-Backbone interact. energy: -0.191 local terms energy: -220.256984 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 1.494 (S_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: 416 Temperature: 1.000000 Total energy: -626.881918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.881918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.938650 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -200.176 Base-Backbone interact. energy: 0.119 local terms energy: -209.087884 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -620.708827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.708827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.073216 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -180.474 Base-Backbone interact. energy: -0.627 local terms energy: -218.953480 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -580.442565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.142090 (E_RNA) where: Base-Base interactions energy: -384.852 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.932 local terms energy: -196.357555 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -502.429352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938053 (E_RNA) where: Base-Base interactions energy: -320.689 where: short stacking energy: -147.467 Base-Backbone interact. energy: 1.659 local terms energy: -183.908307 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -389.972268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.972268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.775461 (E_RNA) where: Base-Base interactions energy: -235.954 where: short stacking energy: -106.972 Base-Backbone interact. energy: -1.149 local terms energy: -155.671984 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -385.427740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.427740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.201052 (E_RNA) where: Base-Base interactions energy: -249.503 where: short stacking energy: -119.877 Base-Backbone interact. energy: 1.199 local terms energy: -138.897041 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -303.073279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.073279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.477947 (E_RNA) where: Base-Base interactions energy: -167.288 where: short stacking energy: -72.577 Base-Backbone interact. energy: 0.946 local terms energy: -137.135900 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -290.082468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.082468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.253660 (E_RNA) where: Base-Base interactions energy: -169.464 where: short stacking energy: -73.510 Base-Backbone interact. energy: 1.319 local terms energy: -129.108114 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -650.420542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.420542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.959703 (E_RNA) where: Base-Base interactions energy: -432.819 where: short stacking energy: -189.479 Base-Backbone interact. energy: -0.925 local terms energy: -219.216271 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -62.543 Dist. restrs. and SS energy: 2.539 (S_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: -646.120305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.120305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.889475 (E_RNA) where: Base-Base interactions energy: -437.239 where: short stacking energy: -190.457 Base-Backbone interact. energy: 0.142 local terms energy: -213.792602 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 4.769 (S_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: 417 Temperature: 1.000000 Total energy: -621.687667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.687667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.772801 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -184.123 Base-Backbone interact. energy: 0.486 local terms energy: -216.614168 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 2.085 (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: 417 Temperature: 1.050000 Total energy: -608.108915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254477 (E_RNA) where: Base-Base interactions energy: -391.828 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.331 local terms energy: -218.095647 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -575.013857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801791 (E_RNA) where: Base-Base interactions energy: -381.871 where: short stacking energy: -178.848 Base-Backbone interact. energy: -0.943 local terms energy: -194.988058 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -519.887866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.887866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955360 (E_RNA) where: Base-Base interactions energy: -350.838 where: short stacking energy: -163.958 Base-Backbone interact. energy: 0.866 local terms energy: -169.983339 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -380.209954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.209954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.810295 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -92.022 Base-Backbone interact. energy: -1.692 local terms energy: -134.564840 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 1.600 (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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -343.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.731923 (E_RNA) where: Base-Base interactions energy: -196.649 where: short stacking energy: -93.761 Base-Backbone interact. energy: -0.032 local terms energy: -148.050278 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 1.477 (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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -317.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.653386 (E_RNA) where: Base-Base interactions energy: -196.204 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.523 local terms energy: -122.926800 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -295.910162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.706739 (E_RNA) where: Base-Base interactions energy: -177.874 where: short stacking energy: -68.286 Base-Backbone interact. energy: 4.183 local terms energy: -125.016243 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 2.797 (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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -656.293851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.293851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.195042 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -196.649 Base-Backbone interact. energy: -0.123 local terms energy: -226.082180 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: 2.901 (S_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: 418 Temperature: 0.950000 Total energy: -628.979562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.979562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.514769 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -191.596 Base-Backbone interact. energy: -0.432 local terms energy: -215.361634 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 5.535 (S_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: 418 Temperature: 1.000000 Total energy: -620.209571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.209571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.918609 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -188.107 Base-Backbone interact. energy: -0.230 local terms energy: -210.381166 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 2.709 (S_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: 418 Temperature: 1.050000 Total energy: -604.210042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017577 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.143 local terms energy: -213.296301 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -590.663622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.663622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249155 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.672 local terms energy: -216.813419 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -520.163353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.163353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.483751 (E_RNA) where: Base-Base interactions energy: -353.693 where: short stacking energy: -146.401 Base-Backbone interact. energy: 2.770 local terms energy: -169.560530 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -368.873543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.873543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.497044 (E_RNA) where: Base-Base interactions energy: -232.263 where: short stacking energy: -104.781 Base-Backbone interact. energy: -0.479 local terms energy: -137.754871 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -343.726518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.726518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.140541 (E_RNA) where: Base-Base interactions energy: -204.275 where: short stacking energy: -91.392 Base-Backbone interact. energy: -0.751 local terms energy: -141.114681 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 2.414 (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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -322.759172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.759172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.653891 (E_RNA) where: Base-Base interactions energy: -195.810 where: short stacking energy: -84.165 Base-Backbone interact. energy: 0.187 local terms energy: -128.031005 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -309.775992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.775992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.454307 (E_RNA) where: Base-Base interactions energy: -166.967 where: short stacking energy: -83.707 Base-Backbone interact. energy: 2.261 local terms energy: -146.748050 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -647.152004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.152004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.029755 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -189.799 Base-Backbone interact. energy: -0.531 local terms energy: -214.516778 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 1.878 (S_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: 419 Temperature: 0.950000 Total energy: -640.912355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.912355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.985444 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -190.552 Base-Backbone interact. energy: -0.031 local terms energy: -211.383431 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -66.798 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -620.054915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.054915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.170154 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -190.693 Base-Backbone interact. energy: -0.408 local terms energy: -200.989612 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -609.633634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.633634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.878138 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -183.783 Base-Backbone interact. energy: -1.032 local terms energy: -208.749001 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 2.245 (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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -582.839643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.839643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515715 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -180.436 Base-Backbone interact. energy: -0.067 local terms energy: -197.470416 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -60.530 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -518.814363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.814363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.257374 (E_RNA) where: Base-Base interactions energy: -345.528 where: short stacking energy: -138.942 Base-Backbone interact. energy: -0.702 local terms energy: -173.027633 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -393.940959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.746279 (E_RNA) where: Base-Base interactions energy: -240.576 where: short stacking energy: -101.769 Base-Backbone interact. energy: 0.308 local terms energy: -154.477695 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -332.059115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.059115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.037139 (E_RNA) where: Base-Base interactions energy: -195.562 where: short stacking energy: -97.322 Base-Backbone interact. energy: -3.211 local terms energy: -135.264704 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -316.583411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.056776 (E_RNA) where: Base-Base interactions energy: -200.266 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.472 local terms energy: -117.318493 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 1.473 (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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -235.399641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.399641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.264136 (E_RNA) where: Base-Base interactions energy: -132.215 where: short stacking energy: -60.589 Base-Backbone interact. energy: -0.672 local terms energy: -108.376601 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 5.864 (S_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: 420 Temperature: 0.900000 Total energy: -646.766524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.766524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.689388 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -184.658 Base-Backbone interact. energy: 0.287 local terms energy: -220.551529 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 2.923 (S_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: 420 Temperature: 0.950000 Total energy: -650.943190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.943190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.273435 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -196.855 Base-Backbone interact. energy: -0.056 local terms energy: -227.126677 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -608.465031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.465031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.502133 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.115 local terms energy: -219.442647 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -600.984385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.350845 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -180.469 Base-Backbone interact. energy: 0.065 local terms energy: -205.132128 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -589.618484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.829138 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -167.586 Base-Backbone interact. energy: 0.093 local terms energy: -210.697118 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 2.211 (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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -489.751411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.751411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.522925 (E_RNA) where: Base-Base interactions energy: -313.356 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.427 local terms energy: -176.739709 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -34.526 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -386.183556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.119782 (E_RNA) where: Base-Base interactions energy: -222.425 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.555 local terms energy: -164.139288 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -385.911798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.911798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.948711 (E_RNA) where: Base-Base interactions energy: -219.956 where: short stacking energy: -105.440 Base-Backbone interact. energy: 0.217 local terms energy: -167.209290 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -327.113106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.113106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.193200 (E_RNA) where: Base-Base interactions energy: -184.084 where: short stacking energy: -77.684 Base-Backbone interact. energy: 0.117 local terms energy: -144.226030 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 1.080 (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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -239.656040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.656040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.930275 (E_RNA) where: Base-Base interactions energy: -112.704 where: short stacking energy: -52.433 Base-Backbone interact. energy: 0.709 local terms energy: -129.935413 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: 4.413 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -657.866703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.866703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.196180 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -204.925 Base-Backbone interact. energy: 0.619 local terms energy: -225.844558 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -613.272148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.272148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.993178 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -170.020 Base-Backbone interact. energy: 2.548 local terms energy: -214.569458 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -63.511 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -633.460277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.460277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.302327 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -192.401 Base-Backbone interact. energy: 0.056 local terms energy: -215.508637 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -592.382049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402051 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -171.824 Base-Backbone interact. energy: -1.970 local terms energy: -194.233691 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 4.020 (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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -595.274147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061291 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.068 local terms energy: -203.741178 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -60.889 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -442.438563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.438563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.062014 (E_RNA) where: Base-Base interactions energy: -273.758 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.324 local terms energy: -168.980289 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -403.999939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.999939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.654733 (E_RNA) where: Base-Base interactions energy: -259.212 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.802 local terms energy: -144.640923 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -25.902 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -327.836716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.836716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.925750 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -83.718 Base-Backbone interact. energy: -1.120 local terms energy: -143.518956 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -8.044 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: 421 Temperature: 1.300000 Total energy: -325.169182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.169182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.412936 (E_RNA) where: Base-Base interactions energy: -187.151 where: short stacking energy: -74.605 Base-Backbone interact. energy: -0.655 local terms energy: -138.607072 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -252.530598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.530598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.815474 (E_RNA) where: Base-Base interactions energy: -156.001 where: short stacking energy: -67.341 Base-Backbone interact. energy: -1.101 local terms energy: -100.712861 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -660.298094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.298094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.220059 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -213.083 Base-Backbone interact. energy: -0.152 local terms energy: -221.755810 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -617.804046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.804046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.099951 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -195.219 Base-Backbone interact. energy: -0.047 local terms energy: -209.755484 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -613.440022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.440022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.122098 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -186.886 Base-Backbone interact. energy: -0.005 local terms energy: -199.046919 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. 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: -599.418402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420068 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -175.901 Base-Backbone interact. energy: -1.256 local terms energy: -194.596230 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 2.002 (S_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: 422 Temperature: 1.100000 Total energy: -584.439924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844463 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.290 local terms energy: -200.057530 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -54.409 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -446.826524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.826524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.453816 (E_RNA) where: Base-Base interactions energy: -285.298 where: short stacking energy: -125.929 Base-Backbone interact. energy: -1.020 local terms energy: -161.135764 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -388.062454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.062454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.035367 (E_RNA) where: Base-Base interactions energy: -238.334 where: short stacking energy: -112.712 Base-Backbone interact. energy: -1.448 local terms energy: -150.253450 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -320.461328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.461328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.027190 (E_RNA) where: Base-Base interactions energy: -189.782 where: short stacking energy: -94.598 Base-Backbone interact. energy: 2.883 local terms energy: -135.128366 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 1.566 (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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -284.556435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.255576 (E_RNA) where: Base-Base interactions energy: -167.184 where: short stacking energy: -83.676 Base-Backbone interact. energy: 2.125 local terms energy: -121.196845 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -279.645007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.645007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.777167 (E_RNA) where: Base-Base interactions energy: -148.487 where: short stacking energy: -61.172 Base-Backbone interact. energy: 0.645 local terms energy: -131.934619 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -666.982946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.982946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.434966 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -212.024 Base-Backbone interact. energy: -0.103 local terms energy: -232.567965 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -645.295457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.295457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.663752 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -195.072 Base-Backbone interact. energy: 0.121 local terms energy: -221.834451 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -62.414 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -608.084606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.084606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.757525 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.207 local terms energy: -195.197345 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. 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: -607.060948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.060948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.023564 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -187.872 Base-Backbone interact. energy: -0.161 local terms energy: -214.613806 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 2.963 (S_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: 423 Temperature: 1.100000 Total energy: -566.794463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460272 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.525 local terms energy: -196.486858 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -440.105931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.105931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.347080 (E_RNA) where: Base-Base interactions energy: -272.349 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.548 local terms energy: -167.450073 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -31.070 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: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -400.477691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.477691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.692737 (E_RNA) where: Base-Base interactions energy: -239.886 where: short stacking energy: -88.591 Base-Backbone interact. energy: -2.103 local terms energy: -160.703871 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 2.215 (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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -307.143124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.143124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.408021 (E_RNA) where: Base-Base interactions energy: -163.369 where: short stacking energy: -79.245 Base-Backbone interact. energy: 0.824 local terms energy: -144.862497 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -331.242276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.242276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.018346 (E_RNA) where: Base-Base interactions energy: -179.936 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.772 local terms energy: -152.310010 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -318.760553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.760553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.808569 (E_RNA) where: Base-Base interactions energy: -179.590 where: short stacking energy: -78.130 Base-Backbone interact. energy: 0.654 local terms energy: -139.872449 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -19.410 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: 424 Temperature: 0.900000 Total energy: -650.000656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.000656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.164869 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -205.186 Base-Backbone interact. energy: -0.811 local terms energy: -220.896552 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -67.350 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -650.045764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.045764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.691761 (E_RNA) where: Base-Base interactions energy: -431.128 where: short stacking energy: -193.491 Base-Backbone interact. energy: -1.061 local terms energy: -220.503239 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -614.672577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.672577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.005634 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -176.909 Base-Backbone interact. energy: -0.102 local terms energy: -203.786355 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 2.333 (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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -599.970447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.884649 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -178.433 Base-Backbone interact. energy: -0.316 local terms energy: -203.180432 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 2.914 (S_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: 424 Temperature: 1.100000 Total energy: -573.637607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305174 (E_RNA) where: Base-Base interactions energy: -372.510 where: short stacking energy: -164.952 Base-Backbone interact. energy: 0.181 local terms energy: -203.975747 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -431.981381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.981381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.354765 (E_RNA) where: Base-Base interactions energy: -271.089 where: short stacking energy: -114.120 Base-Backbone interact. energy: 0.363 local terms energy: -161.628781 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -412.802200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.802200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.367069 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -117.062 Base-Backbone interact. energy: 1.056 local terms energy: -168.315278 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -325.306137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.306137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.585748 (E_RNA) where: Base-Base interactions energy: -191.474 where: short stacking energy: -72.516 Base-Backbone interact. energy: -1.210 local terms energy: -132.901552 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -3.164 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -264.256749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.256749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.848125 (E_RNA) where: Base-Base interactions energy: -145.947 where: short stacking energy: -71.593 Base-Backbone interact. energy: 0.927 local terms energy: -119.827611 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -312.488785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.488785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.791612 (E_RNA) where: Base-Base interactions energy: -182.272 where: short stacking energy: -86.729 Base-Backbone interact. energy: 1.538 local terms energy: -133.057610 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -654.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.457257 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -199.384 Base-Backbone interact. energy: -0.336 local terms energy: -222.909454 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -68.112 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -627.034484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.034484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.545635 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -189.770 Base-Backbone interact. energy: -0.406 local terms energy: -219.600156 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -616.715717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.715717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.653905 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -188.005 Base-Backbone interact. energy: -0.144 local terms energy: -210.335882 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -605.699092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.699092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.928447 (E_RNA) where: Base-Base interactions energy: -388.306 where: short stacking energy: -185.383 Base-Backbone interact. energy: -0.056 local terms energy: -219.566227 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 2.229 (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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -587.761684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.545547 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -166.219 Base-Backbone interact. energy: 0.395 local terms energy: -186.871850 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 2.784 (S_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: 425 Temperature: 1.150000 Total energy: -439.190365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.190365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.169499 (E_RNA) where: Base-Base interactions energy: -276.551 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.653 local terms energy: -164.965960 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -469.015863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.015863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.015863 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -140.952 Base-Backbone interact. energy: -0.976 local terms energy: -148.157948 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -32.522 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -360.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.506105 (E_RNA) where: Base-Base interactions energy: -213.301 where: short stacking energy: -91.548 Base-Backbone interact. energy: -0.868 local terms energy: -147.336688 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -302.459714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.459714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.921890 (E_RNA) where: Base-Base interactions energy: -169.959 where: short stacking energy: -89.736 Base-Backbone interact. energy: 0.692 local terms energy: -133.655705 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -309.196221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.293615 (E_RNA) where: Base-Base interactions energy: -192.411 where: short stacking energy: -93.704 Base-Backbone interact. energy: -0.735 local terms energy: -116.148361 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -19.510 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: 426 Temperature: 0.900000 Total energy: -653.909631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.909631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.299193 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -200.595 Base-Backbone interact. energy: -0.080 local terms energy: -234.583634 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 2.390 (S_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: 426 Temperature: 0.950000 Total energy: -644.540054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.540054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.857521 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -191.330 Base-Backbone interact. energy: -0.316 local terms energy: -229.549344 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -630.264688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.264688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.223079 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -185.969 Base-Backbone interact. energy: -0.600 local terms energy: -216.292023 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -603.435727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.435727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.879674 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -193.948 Base-Backbone interact. energy: -0.284 local terms energy: -208.390485 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 2.444 (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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -576.908526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801731 (E_RNA) where: Base-Base interactions energy: -393.293 where: short stacking energy: -179.630 Base-Backbone interact. energy: 5.130 local terms energy: -190.638726 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: 1.893 (S_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: -409.950996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.950996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.314261 (E_RNA) where: Base-Base interactions energy: -248.725 where: short stacking energy: -122.291 Base-Backbone interact. energy: -0.833 local terms energy: -161.756427 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -433.828846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.828846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.579832 (E_RNA) where: Base-Base interactions energy: -284.381 where: short stacking energy: -112.016 Base-Backbone interact. energy: 0.143 local terms energy: -150.341894 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -30.556 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -351.825514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.825514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.300308 (E_RNA) where: Base-Base interactions energy: -210.726 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.469 local terms energy: -141.105994 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -308.026654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.026654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.907412 (E_RNA) where: Base-Base interactions energy: -180.189 where: short stacking energy: -90.624 Base-Backbone interact. energy: 0.896 local terms energy: -129.614336 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -263.328921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.328921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.586365 (E_RNA) where: Base-Base interactions energy: -144.808 where: short stacking energy: -59.004 Base-Backbone interact. energy: 0.215 local terms energy: -119.993505 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -644.735485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.735485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.048104 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -192.929 Base-Backbone interact. energy: -0.276 local terms energy: -222.475198 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -62.924 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -638.177946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.177946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.278888 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -196.930 Base-Backbone interact. energy: 1.009 local terms energy: -221.470482 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -629.510402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.510402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.498450 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -198.407 Base-Backbone interact. energy: -0.216 local terms energy: -219.176086 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -625.219118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.219118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.896100 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -182.658 Base-Backbone interact. energy: -0.129 local terms energy: -220.747225 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 2.677 (S_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: 427 Temperature: 1.100000 Total energy: -576.218244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.051013 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.248 local terms energy: -191.781385 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -492.103909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.103909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.159979 (E_RNA) where: Base-Base interactions energy: -331.499 where: short stacking energy: -138.329 Base-Backbone interact. energy: 1.197 local terms energy: -161.858260 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -411.828694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.828694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.573073 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -105.140 Base-Backbone interact. energy: 1.927 local terms energy: -163.438325 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -326.071057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.071057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.518083 (E_RNA) where: Base-Base interactions energy: -203.674 where: short stacking energy: -98.322 Base-Backbone interact. energy: 1.080 local terms energy: -123.923623 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -323.434444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.434444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.523199 (E_RNA) where: Base-Base interactions energy: -187.793 where: short stacking energy: -90.216 Base-Backbone interact. energy: -0.569 local terms energy: -136.160760 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 1.089 (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: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -236.328122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.328122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.152552 (E_RNA) where: Base-Base interactions energy: -123.639 where: short stacking energy: -61.649 Base-Backbone interact. energy: -0.737 local terms energy: -119.776009 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -654.838146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.838146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.195374 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -198.412 Base-Backbone interact. energy: 0.462 local terms energy: -221.657230 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -632.796068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.796068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.191350 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -194.831 Base-Backbone interact. energy: -0.042 local terms energy: -219.093840 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 2.395 (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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -622.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.069387 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -189.510 Base-Backbone interact. energy: -0.805 local terms energy: -216.053133 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -59.617 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -618.575428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.360859 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -172.706 Base-Backbone interact. energy: -1.659 local terms energy: -202.493393 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -53.964 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -553.422461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261220 (E_RNA) where: Base-Base interactions energy: -353.461 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.118 local terms energy: -202.682333 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -474.262071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.262071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.262071 (E_RNA) where: Base-Base interactions energy: -300.075 where: short stacking energy: -140.577 Base-Backbone interact. energy: 3.240 local terms energy: -177.426309 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -365.185127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.185127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.018544 (E_RNA) where: Base-Base interactions energy: -206.088 where: short stacking energy: -110.369 Base-Backbone interact. energy: -1.278 local terms energy: -158.652652 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -19.437 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -370.772404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.772404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.866154 (E_RNA) where: Base-Base interactions energy: -237.479 where: short stacking energy: -109.148 Base-Backbone interact. energy: -0.240 local terms energy: -133.147648 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -326.588530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.588530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.202878 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -103.164 Base-Backbone interact. energy: 2.486 local terms energy: -128.457162 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 1.614 (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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -263.504112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.504112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.815938 (E_RNA) where: Base-Base interactions energy: -135.816 where: short stacking energy: -47.611 Base-Backbone interact. energy: 3.688 local terms energy: -132.688273 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 1.312 (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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -652.136675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.136675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.230799 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -203.804 Base-Backbone interact. energy: -0.177 local terms energy: -229.249944 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -640.580646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.580646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.531941 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -186.023 Base-Backbone interact. energy: 0.901 local terms energy: -220.052590 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -638.064799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.064799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.704557 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.032 local terms energy: -223.057993 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -593.591831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467093 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.703 local terms energy: -203.895950 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -593.398657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.398657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923731 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -171.565 Base-Backbone interact. energy: 0.698 local terms energy: -203.402951 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -428.983277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.983277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.181530 (E_RNA) where: Base-Base interactions energy: -260.692 where: short stacking energy: -128.795 Base-Backbone interact. energy: 0.544 local terms energy: -169.033360 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -38.417 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -348.273818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.273818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.947739 (E_RNA) where: Base-Base interactions energy: -196.825 where: short stacking energy: -94.719 Base-Backbone interact. energy: -1.585 local terms energy: -150.537500 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -354.976187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.976187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.341823 (E_RNA) where: Base-Base interactions energy: -224.553 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.910 local terms energy: -129.878846 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -339.387989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.387989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.835395 (E_RNA) where: Base-Base interactions energy: -209.693 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.783 local terms energy: -131.359656 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 2.447 (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: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -286.671666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.671666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.751164 (E_RNA) where: Base-Base interactions energy: -164.994 where: short stacking energy: -71.590 Base-Backbone interact. energy: 0.703 local terms energy: -122.460172 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -14.266 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: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -638.522764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.522764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.780855 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -195.745 Base-Backbone interact. energy: 0.039 local terms energy: -224.360915 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -645.905346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.905346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.489678 (E_RNA) where: Base-Base interactions energy: -434.186 where: short stacking energy: -207.089 Base-Backbone interact. energy: -0.126 local terms energy: -214.177597 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -625.870152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.870152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.563405 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -183.549 Base-Backbone interact. energy: -0.579 local terms energy: -215.420699 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -611.599534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.599534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.354158 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.476 local terms energy: -202.462305 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -57.794 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -559.700641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932447 (E_RNA) where: Base-Base interactions energy: -375.549 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.346 local terms energy: -186.038037 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 2.232 (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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -446.705666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.705666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759867 (E_RNA) where: Base-Base interactions energy: -284.872 where: short stacking energy: -113.539 Base-Backbone interact. energy: -1.648 local terms energy: -160.239770 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -377.620072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.451748 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -107.448 Base-Backbone interact. energy: -0.452 local terms energy: -144.949489 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -337.116709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.116709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.398961 (E_RNA) where: Base-Base interactions energy: -186.525 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.892 local terms energy: -149.982091 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -308.227563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.227563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.371114 (E_RNA) where: Base-Base interactions energy: -162.879 where: short stacking energy: -76.631 Base-Backbone interact. energy: -1.050 local terms energy: -144.441916 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -17.411 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: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -324.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.876832 (E_RNA) where: Base-Base interactions energy: -185.697 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.177 local terms energy: -142.002506 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -644.900169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.900169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.595312 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.405 local terms energy: -219.819127 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -638.786696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.786696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.786774 (E_RNA) where: Base-Base interactions energy: -421.332 where: short stacking energy: -209.716 Base-Backbone interact. energy: 0.386 local terms energy: -220.840111 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 3.000 (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: 431 Temperature: 1.000000 Total energy: -627.499072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.499072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.719544 (E_RNA) where: Base-Base interactions energy: -412.414 where: short stacking energy: -193.484 Base-Backbone interact. energy: -1.807 local terms energy: -215.498732 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -599.898852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.778491 (E_RNA) where: Base-Base interactions energy: -398.283 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.855 local terms energy: -203.640393 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 2.880 (S_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: 431 Temperature: 1.100000 Total energy: -585.237494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904609 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.902 local terms energy: -213.205043 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -411.326952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.326952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.205562 (E_RNA) where: Base-Base interactions energy: -269.614 where: short stacking energy: -117.584 Base-Backbone interact. energy: 0.295 local terms energy: -143.886628 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -414.062380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.062380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.170234 (E_RNA) where: Base-Base interactions energy: -253.731 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.393 local terms energy: -160.046048 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -338.986212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.986212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.091823 (E_RNA) where: Base-Base interactions energy: -192.312 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.340 local terms energy: -146.439548 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -256.066539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.066539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.969003 (E_RNA) where: Base-Base interactions energy: -131.096 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.417 local terms energy: -125.456023 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -338.542922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.542922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.233336 (E_RNA) where: Base-Base interactions energy: -214.633 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.373 local terms energy: -127.227525 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -649.640321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.640321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.578483 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -197.285 Base-Backbone interact. energy: -0.272 local terms energy: -212.862605 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -637.558756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.558756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.792149 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -189.813 Base-Backbone interact. energy: -0.939 local terms energy: -219.440804 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -65.224 Dist. restrs. and SS energy: 2.233 (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: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -611.003724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.003724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.646473 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.187 local terms energy: -213.291515 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 1.643 (S_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: 432 Temperature: 1.050000 Total energy: -603.788825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.788825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.565830 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.075 local terms energy: -205.245144 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -63.180 Dist. restrs. and SS energy: 2.777 (S_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: 432 Temperature: 1.100000 Total energy: -579.852895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.591427 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -172.458 Base-Backbone interact. energy: -1.452 local terms energy: -196.592165 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -53.297 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -450.151147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.151147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.478559 (E_RNA) where: Base-Base interactions energy: -276.936 where: short stacking energy: -121.364 Base-Backbone interact. energy: -0.352 local terms energy: -174.190493 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 1.327 (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: 432 Temperature: 1.200000 Total energy: -406.464993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.552464 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.706 local terms energy: -150.524528 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -29.515 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: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -309.312949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.312949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.528931 (E_RNA) where: Base-Base interactions energy: -169.782 where: short stacking energy: -92.819 Base-Backbone interact. energy: -0.466 local terms energy: -139.281791 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -343.502989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.502989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.082697 (E_RNA) where: Base-Base interactions energy: -213.480 where: short stacking energy: -81.378 Base-Backbone interact. energy: -1.981 local terms energy: -130.622382 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -283.296510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.296510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.829077 (E_RNA) where: Base-Base interactions energy: -167.357 where: short stacking energy: -68.402 Base-Backbone interact. energy: 4.621 local terms energy: -124.092523 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -648.991612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.991612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.985531 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -187.915 Base-Backbone interact. energy: -0.741 local terms energy: -226.904373 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -67.623 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -634.786429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.786429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.344233 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -201.005 Base-Backbone interact. energy: -0.867 local terms energy: -207.199272 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 2.558 (S_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: 433 Temperature: 1.000000 Total energy: -604.359020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.414136 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -177.881 Base-Backbone interact. energy: 0.084 local terms energy: -199.802505 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 2.055 (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: 433 Temperature: 1.050000 Total energy: -615.204686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.204686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.629672 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -181.439 Base-Backbone interact. energy: -0.872 local terms energy: -206.700540 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -594.013531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677731 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -188.960 Base-Backbone interact. energy: 0.662 local terms energy: -197.231712 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -408.465341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.465341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.093669 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.413 local terms energy: -146.542068 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -400.505011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.505011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.602603 (E_RNA) where: Base-Base interactions energy: -247.704 where: short stacking energy: -115.622 Base-Backbone interact. energy: -0.164 local terms energy: -152.734068 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -370.417223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.417223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.454929 (E_RNA) where: Base-Base interactions energy: -222.615 where: short stacking energy: -98.643 Base-Backbone interact. energy: -0.106 local terms energy: -150.734130 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 3.038 (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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -275.367898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.367898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.815301 (E_RNA) where: Base-Base interactions energy: -154.664 where: short stacking energy: -67.591 Base-Backbone interact. energy: -0.382 local terms energy: -120.769225 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -7.191 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -262.349167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.349167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.087501 (E_RNA) where: Base-Base interactions energy: -116.417 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.286 local terms energy: -150.384632 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -654.872044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.872044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.951353 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -199.836 Base-Backbone interact. energy: -1.434 local terms energy: -215.354963 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -62.216 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -647.555639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.555639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.194105 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -201.174 Base-Backbone interact. energy: -0.101 local terms energy: -214.868092 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -65.179 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -622.979115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.979115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.282200 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -193.979 Base-Backbone interact. energy: -0.505 local terms energy: -208.613941 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -606.906575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289361 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -179.380 Base-Backbone interact. energy: -0.201 local terms energy: -208.845904 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: 1.383 (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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -598.211132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051722 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -180.022 Base-Backbone interact. energy: 1.834 local terms energy: -207.431939 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -410.429869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.261525 (E_RNA) where: Base-Base interactions energy: -245.599 where: short stacking energy: -99.222 Base-Backbone interact. energy: 2.694 local terms energy: -168.356415 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -435.066723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.066723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.736339 (E_RNA) where: Base-Base interactions energy: -268.658 where: short stacking energy: -120.236 Base-Backbone interact. energy: -1.204 local terms energy: -166.874503 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -379.805704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.805704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.859906 (E_RNA) where: Base-Base interactions energy: -218.458 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.743 local terms energy: -160.658965 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -16.652 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: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -302.700246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.700246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.031325 (E_RNA) where: Base-Base interactions energy: -176.715 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.860 local terms energy: -125.456528 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -246.991815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.991815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.342423 (E_RNA) where: Base-Base interactions energy: -119.929 where: short stacking energy: -64.528 Base-Backbone interact. energy: 3.302 local terms energy: -137.716172 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -642.271917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.271917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.023862 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -189.570 Base-Backbone interact. energy: -1.616 local terms energy: -215.961507 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -630.833785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.833785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.372334 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -197.240 Base-Backbone interact. energy: -0.079 local terms energy: -214.605151 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -613.887911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.887911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.853616 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -180.598 Base-Backbone interact. energy: 0.164 local terms energy: -215.923439 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: 1.966 (S_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: 435 Temperature: 1.050000 Total energy: -604.075021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.837237 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -184.041 Base-Backbone interact. energy: -0.073 local terms energy: -203.152844 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -54.927 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -580.548375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086379 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.226 local terms energy: -191.092763 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -53.661 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -438.942898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.942898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.908134 (E_RNA) where: Base-Base interactions energy: -268.273 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.696 local terms energy: -170.939208 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -427.895063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.895063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.518386 (E_RNA) where: Base-Base interactions energy: -274.051 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.303 local terms energy: -154.165242 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -381.482710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.482710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.523902 (E_RNA) where: Base-Base interactions energy: -239.697 where: short stacking energy: -109.380 Base-Backbone interact. energy: 0.521 local terms energy: -142.348036 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -20.425 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -312.112623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.112623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.158993 (E_RNA) where: Base-Base interactions energy: -182.442 where: short stacking energy: -92.510 Base-Backbone interact. energy: -1.230 local terms energy: -128.486884 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -14.539 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -253.644104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.644104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.897619 (E_RNA) where: Base-Base interactions energy: -132.703 where: short stacking energy: -61.413 Base-Backbone interact. energy: -0.410 local terms energy: -124.785076 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: 4.824 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -654.661354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.661354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.122581 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -207.494 Base-Backbone interact. energy: 0.694 local terms energy: -221.037658 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 2.461 (S_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: 436 Temperature: 0.950000 Total energy: -618.957702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.957702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.241440 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.296 local terms energy: -206.612836 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -631.468802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.468802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.904607 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -199.207 Base-Backbone interact. energy: -0.155 local terms energy: -204.657198 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -591.676193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139317 (E_RNA) where: Base-Base interactions energy: -386.636 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.062 local terms energy: -206.440981 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -581.133496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140445 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -181.780 Base-Backbone interact. energy: -0.342 local terms energy: -182.110710 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 2.007 (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: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -449.284458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.284458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.042402 (E_RNA) where: Base-Base interactions energy: -287.327 where: short stacking energy: -133.012 Base-Backbone interact. energy: -2.072 local terms energy: -164.642699 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -443.376532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.376532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.464187 (E_RNA) where: Base-Base interactions energy: -276.560 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.462 local terms energy: -167.442344 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -391.501289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.501289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.839958 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.531 local terms energy: -149.429133 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -262.528766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.528766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.051733 (E_RNA) where: Base-Base interactions energy: -123.440 where: short stacking energy: -65.107 Base-Backbone interact. energy: -0.582 local terms energy: -140.028831 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -294.786057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.786057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.331233 (E_RNA) where: Base-Base interactions energy: -176.060 where: short stacking energy: -101.967 Base-Backbone interact. energy: -0.437 local terms energy: -118.834225 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -24.498 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -657.800423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.800423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.670782 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -202.747 Base-Backbone interact. energy: 1.684 local terms energy: -230.373598 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 1.870 (S_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: 437 Temperature: 0.950000 Total energy: -624.649782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.649782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.238468 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -190.944 Base-Backbone interact. energy: -0.744 local terms energy: -210.952399 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -614.581876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.581876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.366690 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -184.742 Base-Backbone interact. energy: -0.161 local terms energy: -221.963439 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -605.237822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279820 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -175.706 Base-Backbone interact. energy: -0.174 local terms energy: -209.062081 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -602.774066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.890865 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.419 local terms energy: -210.603329 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 2.117 (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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -462.648828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.648828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.378274 (E_RNA) where: Base-Base interactions energy: -303.895 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.096 local terms energy: -162.387010 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 3.729 (S_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: 437 Temperature: 1.200000 Total energy: -451.677755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.677755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.925788 (E_RNA) where: Base-Base interactions energy: -303.113 where: short stacking energy: -125.313 Base-Backbone interact. energy: -1.223 local terms energy: -148.590245 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 1.248 (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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -391.685091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.685091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359231 (E_RNA) where: Base-Base interactions energy: -253.052 where: short stacking energy: -126.228 Base-Backbone interact. energy: 2.403 local terms energy: -141.710024 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -23.988 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: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -261.329044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.329044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.269104 (E_RNA) where: Base-Base interactions energy: -136.931 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.103 local terms energy: -126.234545 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 1.940 (S_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: 437 Temperature: 1.350000 Total energy: -333.787090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.787090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.075910 (E_RNA) where: Base-Base interactions energy: -209.789 where: short stacking energy: -84.668 Base-Backbone interact. energy: -1.246 local terms energy: -123.041044 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -12.853 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -651.865038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.865038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.185516 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -201.925 Base-Backbone interact. energy: -0.252 local terms energy: -233.013663 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -652.968522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.968522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.724906 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -194.814 Base-Backbone interact. energy: 0.213 local terms energy: -223.408109 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 2.756 (S_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: -626.080841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.080841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.253405 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -197.342 Base-Backbone interact. energy: 0.128 local terms energy: -227.651261 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: 2.173 (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: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -614.885106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.885106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.734187 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -186.845 Base-Backbone interact. energy: -0.472 local terms energy: -197.981771 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -63.417 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -582.168488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.435383 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -179.726 Base-Backbone interact. energy: -0.545 local terms energy: -199.898659 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -471.485343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.485343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.591859 (E_RNA) where: Base-Base interactions energy: -304.164 where: short stacking energy: -142.119 Base-Backbone interact. energy: -0.818 local terms energy: -170.610326 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -450.766454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.766454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.533053 (E_RNA) where: Base-Base interactions energy: -293.986 where: short stacking energy: -130.632 Base-Backbone interact. energy: -1.114 local terms energy: -156.432268 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -417.231854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.231854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.302779 (E_RNA) where: Base-Base interactions energy: -256.513 where: short stacking energy: -112.991 Base-Backbone interact. energy: -1.208 local terms energy: -159.581623 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -324.090771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.090771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.023478 (E_RNA) where: Base-Base interactions energy: -193.180 where: short stacking energy: -81.639 Base-Backbone interact. energy: -0.690 local terms energy: -132.153628 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -15.153 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -263.182738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.182738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.320837 (E_RNA) where: Base-Base interactions energy: -135.647 where: short stacking energy: -59.416 Base-Backbone interact. energy: 2.075 local terms energy: -129.749282 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -7.566 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -655.267685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.267685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.671751 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -204.961 Base-Backbone interact. energy: -0.287 local terms energy: -226.066868 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -633.986086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.986086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.897300 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -209.671 Base-Backbone interact. energy: 0.915 local terms energy: -216.038150 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: 1.911 (S_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: 439 Temperature: 1.000000 Total energy: -619.721610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.721610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.137398 (E_RNA) where: Base-Base interactions energy: -402.838 where: short stacking energy: -182.170 Base-Backbone interact. energy: -0.429 local terms energy: -218.870255 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -593.358252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773117 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -181.578 Base-Backbone interact. energy: -0.924 local terms energy: -196.864871 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -574.768085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.879548 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -179.992 Base-Backbone interact. energy: -0.774 local terms energy: -190.486146 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: 2.111 (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: 439 Temperature: 1.150000 Total energy: -489.395238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.395238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.133347 (E_RNA) where: Base-Base interactions energy: -322.409 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.718 local terms energy: -170.006207 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 3.738 (S_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: 439 Temperature: 1.200000 Total energy: -378.205943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.205943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.844442 (E_RNA) where: Base-Base interactions energy: -223.772 where: short stacking energy: -104.489 Base-Backbone interact. energy: -0.466 local terms energy: -156.605753 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -334.185102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.185102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.220644 (E_RNA) where: Base-Base interactions energy: -197.451 where: short stacking energy: -85.424 Base-Backbone interact. energy: -0.679 local terms energy: -138.090621 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -394.315790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.315790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.525503 (E_RNA) where: Base-Base interactions energy: -264.169 where: short stacking energy: -106.724 Base-Backbone interact. energy: 0.510 local terms energy: -130.866752 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -311.936004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.936004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.056802 (E_RNA) where: Base-Base interactions energy: -163.235 where: short stacking energy: -86.461 Base-Backbone interact. energy: -0.430 local terms energy: -148.392661 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -636.488134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.488134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.042253 (E_RNA) where: Base-Base interactions energy: -420.715 where: short stacking energy: -196.857 Base-Backbone interact. energy: -0.292 local terms energy: -218.035347 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -643.218089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.218089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.661232 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -206.716 Base-Backbone interact. energy: -0.071 local terms energy: -220.799799 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. 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: -615.549076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.549076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.845880 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -181.763 Base-Backbone interact. energy: 0.799 local terms energy: -223.210252 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -607.284134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.284134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.474990 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -180.216 Base-Backbone interact. energy: -1.373 local terms energy: -207.756619 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -585.899794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.899794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559105 (E_RNA) where: Base-Base interactions energy: -380.306 where: short stacking energy: -174.479 Base-Backbone interact. energy: 2.284 local terms energy: -209.537310 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -59.600 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -513.668060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.668060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.655763 (E_RNA) where: Base-Base interactions energy: -349.402 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.785 local terms energy: -164.468787 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -363.634798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.634798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.748248 (E_RNA) where: Base-Base interactions energy: -210.426 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.273 local terms energy: -156.049394 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -19.018 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -303.184331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577330 (E_RNA) where: Base-Base interactions energy: -171.433 where: short stacking energy: -70.673 Base-Backbone interact. energy: 1.800 local terms energy: -133.944214 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -354.481853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.481853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.479305 (E_RNA) where: Base-Base interactions energy: -222.749 where: short stacking energy: -98.475 Base-Backbone interact. energy: -1.523 local terms energy: -134.208109 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -275.028342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.028342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.028342 (E_RNA) where: Base-Base interactions energy: -148.122 where: short stacking energy: -78.281 Base-Backbone interact. energy: -1.403 local terms energy: -125.502972 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -11.894 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -634.233943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.233943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.270941 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -207.851 Base-Backbone interact. energy: 1.607 local terms energy: -213.504901 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 2.037 (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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -654.337074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.337074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.830130 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -193.528 Base-Backbone interact. energy: -0.330 local terms energy: -230.437762 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 2.493 (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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -622.767278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.767278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.784245 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -192.504 Base-Backbone interact. energy: 1.708 local terms energy: -212.022933 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 7.017 (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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -607.421555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.421555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370838 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.225 local terms energy: -211.361024 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 1.949 (S_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: 441 Temperature: 1.100000 Total energy: -552.648446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.648446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349510 (E_RNA) where: Base-Base interactions energy: -358.238 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.327 local terms energy: -196.784718 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -512.020940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.301650 (E_RNA) where: Base-Base interactions energy: -328.794 where: short stacking energy: -134.464 Base-Backbone interact. energy: 0.588 local terms energy: -185.095283 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 1.281 (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: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -359.642324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.642324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.559908 (E_RNA) where: Base-Base interactions energy: -208.871 where: short stacking energy: -100.982 Base-Backbone interact. energy: 8.224 local terms energy: -162.913425 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -381.533060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.533060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.844495 (E_RNA) where: Base-Base interactions energy: -239.940 where: short stacking energy: -99.984 Base-Backbone interact. energy: -0.533 local terms energy: -141.371372 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -16.634 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -309.638533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.638533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.215225 (E_RNA) where: Base-Base interactions energy: -170.560 where: short stacking energy: -84.410 Base-Backbone interact. energy: 0.025 local terms energy: -139.680454 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -294.475075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.955597 (E_RNA) where: Base-Base interactions energy: -174.036 where: short stacking energy: -65.615 Base-Backbone interact. energy: 3.410 local terms energy: -126.329347 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 2.481 (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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -666.203512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.203512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.558464 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -216.976 Base-Backbone interact. energy: -0.611 local terms energy: -221.022034 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -68.636 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -630.456225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.456225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.506664 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -206.104 Base-Backbone interact. energy: 1.026 local terms energy: -215.284092 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -617.870962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.870962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.522527 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -178.144 Base-Backbone interact. energy: -0.716 local terms energy: -211.477214 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 1.652 (S_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: 442 Temperature: 1.050000 Total energy: -618.639092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.639092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.795994 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.579 local terms energy: -216.364279 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -59.334 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -523.145696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280701 (E_RNA) where: Base-Base interactions energy: -329.715 where: short stacking energy: -153.289 Base-Backbone interact. energy: 0.094 local terms energy: -194.659714 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 1.135 (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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -505.246409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.246409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193362 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.270 local terms energy: -183.009970 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -443.105592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.105592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.937390 (E_RNA) where: Base-Base interactions energy: -291.914 where: short stacking energy: -125.753 Base-Backbone interact. energy: -0.246 local terms energy: -152.777481 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -336.464088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248016 (E_RNA) where: Base-Base interactions energy: -199.266 where: short stacking energy: -90.999 Base-Backbone interact. energy: 1.947 local terms energy: -140.929033 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -14.213 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -387.810121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.810121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.363535 (E_RNA) where: Base-Base interactions energy: -229.680 where: short stacking energy: -91.429 Base-Backbone interact. energy: -1.076 local terms energy: -158.607577 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -290.646618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.646618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.898158 (E_RNA) where: Base-Base interactions energy: -175.827 where: short stacking energy: -82.096 Base-Backbone interact. energy: 0.322 local terms energy: -115.393044 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -655.254960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.254960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.956117 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -186.424 Base-Backbone interact. energy: -0.100 local terms energy: -224.598196 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. 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: -637.237381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.237381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.695444 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -188.070 Base-Backbone interact. energy: -0.238 local terms energy: -213.864561 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -627.631636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.631636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.799533 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -191.810 Base-Backbone interact. energy: 1.003 local terms energy: -227.179464 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -601.660123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.933196 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -180.781 Base-Backbone interact. energy: 0.526 local terms energy: -211.944688 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 2.273 (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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -546.210625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.116198 (E_RNA) where: Base-Base interactions energy: -374.729 where: short stacking energy: -164.383 Base-Backbone interact. energy: 1.778 local terms energy: -175.164919 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -457.655989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.655989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.745197 (E_RNA) where: Base-Base interactions energy: -290.267 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.475 local terms energy: -167.003176 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -511.369322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.369322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.868655 (E_RNA) where: Base-Base interactions energy: -333.037 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.507 local terms energy: -180.325275 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -362.693032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.693032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.287072 (E_RNA) where: Base-Base interactions energy: -215.207 where: short stacking energy: -103.719 Base-Backbone interact. energy: -0.161 local terms energy: -150.918965 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -326.756394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.756394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.629549 (E_RNA) where: Base-Base interactions energy: -200.201 where: short stacking energy: -91.224 Base-Backbone interact. energy: 0.389 local terms energy: -128.818126 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -275.132080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.132080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.164068 (E_RNA) where: Base-Base interactions energy: -163.004 where: short stacking energy: -74.475 Base-Backbone interact. energy: 2.789 local terms energy: -115.948828 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -662.407291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.407291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.010874 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -210.748 Base-Backbone interact. energy: -0.107 local terms energy: -224.391228 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. 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: -638.134184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.134184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.427167 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -188.113 Base-Backbone interact. energy: -0.292 local terms energy: -222.993927 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -626.847612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.847612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.025255 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -182.673 Base-Backbone interact. energy: -0.333 local terms energy: -224.482976 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -633.565026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.565026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.574757 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -189.414 Base-Backbone interact. energy: -0.224 local terms energy: -213.557078 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: 2.010 (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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -547.382576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484370 (E_RNA) where: Base-Base interactions energy: -363.330 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.327 local terms energy: -185.827072 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 2.102 (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: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -457.113633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.113633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.730159 (E_RNA) where: Base-Base interactions energy: -292.568 where: short stacking energy: -124.736 Base-Backbone interact. energy: 0.239 local terms energy: -165.401206 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -510.493749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.493749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.109374 (E_RNA) where: Base-Base interactions energy: -335.716 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.378 local terms energy: -177.014910 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 2.616 (S_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: 444 Temperature: 1.250000 Total energy: -357.384246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.113431 (E_RNA) where: Base-Base interactions energy: -216.964 where: short stacking energy: -86.763 Base-Backbone interact. energy: -0.967 local terms energy: -141.181956 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -298.159119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.159119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.630981 (E_RNA) where: Base-Base interactions energy: -156.069 where: short stacking energy: -84.578 Base-Backbone interact. energy: 0.160 local terms energy: -142.722822 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -299.991155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.991155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.024693 (E_RNA) where: Base-Base interactions energy: -184.193 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.208 local terms energy: -118.623778 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 3.034 (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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -659.658947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.658947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.595239 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -195.604 Base-Backbone interact. energy: -0.058 local terms energy: -225.100236 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 2.936 (S_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: 445 Temperature: 0.950000 Total energy: -637.443192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.443192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.101538 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -189.425 Base-Backbone interact. energy: -0.311 local terms energy: -214.446981 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -619.967385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.967385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.966991 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -178.729 Base-Backbone interact. energy: -1.314 local terms energy: -213.939058 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 3.000 (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: 445 Temperature: 1.050000 Total energy: -609.532990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.532990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.248635 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -191.147 Base-Backbone interact. energy: -0.261 local terms energy: -202.109677 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -54.555 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: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -552.742959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071572 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.294 local terms energy: -197.397671 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -499.361802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.361802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.222873 (E_RNA) where: Base-Base interactions energy: -320.231 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.306 local terms energy: -180.685623 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. 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: -459.269243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.269243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.337596 (E_RNA) where: Base-Base interactions energy: -295.742 where: short stacking energy: -126.174 Base-Backbone interact. energy: -2.222 local terms energy: -161.374454 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -24.855 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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -338.642956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.642956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.651948 (E_RNA) where: Base-Base interactions energy: -213.691 where: short stacking energy: -75.587 Base-Backbone interact. energy: -1.411 local terms energy: -125.550667 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 2.009 (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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -311.333917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.333917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.432284 (E_RNA) where: Base-Base interactions energy: -190.958 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.543 local terms energy: -119.931857 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -309.846477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.846477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.851548 (E_RNA) where: Base-Base interactions energy: -171.634 where: short stacking energy: -90.625 Base-Backbone interact. energy: -1.086 local terms energy: -140.131065 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 3.005 (S_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: 446 Temperature: 0.900000 Total energy: -656.118220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.118220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.461128 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -203.033 Base-Backbone interact. energy: -0.075 local terms energy: -226.554161 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -628.871511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.871511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.698480 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -187.404 Base-Backbone interact. energy: -0.151 local terms energy: -222.166542 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -621.188539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.188539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.287363 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -183.704 Base-Backbone interact. energy: -0.406 local terms energy: -215.254726 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 2.099 (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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -607.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.455250 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -184.906 Base-Backbone interact. energy: -0.184 local terms energy: -210.112064 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -68.716 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -564.017451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.017451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606631 (E_RNA) where: Base-Base interactions energy: -372.677 where: short stacking energy: -159.112 Base-Backbone interact. energy: 0.565 local terms energy: -194.494836 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -494.587826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.587826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.324017 (E_RNA) where: Base-Base interactions energy: -318.165 where: short stacking energy: -138.313 Base-Backbone interact. energy: 0.533 local terms energy: -178.692755 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. 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: -458.887196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.887196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.887196 (E_RNA) where: Base-Base interactions energy: -284.989 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.872 local terms energy: -173.026314 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -32.110 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -349.414580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.414580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.848698 (E_RNA) where: Base-Base interactions energy: -207.719 where: short stacking energy: -99.401 Base-Backbone interact. energy: 0.185 local terms energy: -143.314107 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -297.953142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.917208 (E_RNA) where: Base-Base interactions energy: -168.760 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.559 local terms energy: -130.598037 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 1.964 (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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -264.315365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.315365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.978408 (E_RNA) where: Base-Base interactions energy: -136.402 where: short stacking energy: -67.163 Base-Backbone interact. energy: -2.249 local terms energy: -126.328232 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -652.035961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.035961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.581592 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -199.075 Base-Backbone interact. energy: -0.008 local terms energy: -230.008815 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -636.500571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.500571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008841 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -205.415 Base-Backbone interact. energy: -0.102 local terms energy: -215.527520 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -65.536 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -616.136913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.136913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.893498 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -184.815 Base-Backbone interact. energy: 0.002 local terms energy: -208.233169 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -600.799687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.799687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200236 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -175.338 Base-Backbone interact. energy: 0.308 local terms energy: -190.904420 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -617.594101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.594101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.495659 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -190.401 Base-Backbone interact. energy: -0.194 local terms energy: -209.130102 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -517.911913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.911913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.662749 (E_RNA) where: Base-Base interactions energy: -342.596 where: short stacking energy: -151.006 Base-Backbone interact. energy: 0.495 local terms energy: -178.561394 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -464.871215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.871215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.159306 (E_RNA) where: Base-Base interactions energy: -301.948 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.435 local terms energy: -162.776272 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -339.131755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.131755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.232603 (E_RNA) where: Base-Base interactions energy: -213.084 where: short stacking energy: -98.571 Base-Backbone interact. energy: 0.932 local terms energy: -127.080234 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -328.393239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.393239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.303468 (E_RNA) where: Base-Base interactions energy: -187.623 where: short stacking energy: -77.888 Base-Backbone interact. energy: 0.201 local terms energy: -141.881768 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -270.663907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.663907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.656782 (E_RNA) where: Base-Base interactions energy: -152.332 where: short stacking energy: -71.254 Base-Backbone interact. energy: -0.083 local terms energy: -120.241662 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. 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: -641.347429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.347429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.646093 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -194.250 Base-Backbone interact. energy: 0.264 local terms energy: -225.693360 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -62.323 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -642.667931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.667931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.252642 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -199.016 Base-Backbone interact. energy: -0.083 local terms energy: -229.536021 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -643.343272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.343272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.428822 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -197.514 Base-Backbone interact. energy: -0.470 local terms energy: -218.513626 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 2.086 (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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -605.572784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269171 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -180.216 Base-Backbone interact. energy: -0.394 local terms energy: -207.428682 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -595.906857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398001 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -181.503 Base-Backbone interact. energy: -0.869 local terms energy: -207.511536 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 1.491 (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: 448 Temperature: 1.150000 Total energy: -522.600222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528559 (E_RNA) where: Base-Base interactions energy: -338.209 where: short stacking energy: -158.544 Base-Backbone interact. energy: 0.047 local terms energy: -186.366499 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. 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: -457.220039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.220039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.624229 (E_RNA) where: Base-Base interactions energy: -285.196 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.258 local terms energy: -172.170309 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -342.784748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.784748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.862634 (E_RNA) where: Base-Base interactions energy: -204.039 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.409 local terms energy: -138.415100 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -16.788 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -302.181419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.181419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199340 (E_RNA) where: Base-Base interactions energy: -156.050 where: short stacking energy: -72.215 Base-Backbone interact. energy: 2.814 local terms energy: -149.963346 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -255.736890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.736890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.597922 (E_RNA) where: Base-Base interactions energy: -149.788 where: short stacking energy: -70.609 Base-Backbone interact. energy: 0.020 local terms energy: -106.830237 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: 6.782 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -651.951481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.951481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.652417 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -206.083 Base-Backbone interact. energy: -0.006 local terms energy: -233.214029 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 1.701 (S_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: -637.682567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.682567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.435551 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -185.547 Base-Backbone interact. energy: 0.194 local terms energy: -216.664635 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -615.972505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.972505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.655524 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -186.510 Base-Backbone interact. energy: -0.205 local terms energy: -217.666581 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -60.808 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -579.750287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.750287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224293 (E_RNA) where: Base-Base interactions energy: -375.257 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.913 local terms energy: -206.055045 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 2.474 (S_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: 449 Temperature: 1.100000 Total energy: -595.482509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062392 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -177.211 Base-Backbone interact. energy: -1.171 local terms energy: -207.189227 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -518.364919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.418797 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.532 local terms energy: -186.810374 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -456.959554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.959554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.173497 (E_RNA) where: Base-Base interactions energy: -290.438 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.344 local terms energy: -166.391522 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -354.751503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.751503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.961443 (E_RNA) where: Base-Base interactions energy: -203.107 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.621 local terms energy: -151.232760 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -21.886 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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -299.803235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.803235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.874285 (E_RNA) where: Base-Base interactions energy: -192.756 where: short stacking energy: -81.811 Base-Backbone interact. energy: 0.464 local terms energy: -112.582597 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -253.807408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.807408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.643369 (E_RNA) where: Base-Base interactions energy: -134.676 where: short stacking energy: -68.719 Base-Backbone interact. energy: -2.118 local terms energy: -121.850257 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -660.906513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.906513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.681965 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -207.856 Base-Backbone interact. energy: -1.851 local terms energy: -215.888588 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. 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: -618.267490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.267490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.298425 (E_RNA) where: Base-Base interactions energy: -416.108 where: short stacking energy: -193.418 Base-Backbone interact. energy: -0.740 local terms energy: -203.450605 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -59.034 Dist. restrs. and SS energy: 2.031 (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: 450 Temperature: 1.000000 Total energy: -604.768313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525984 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.481 local terms energy: -218.120265 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -609.809144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.809144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081541 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -186.605 Base-Backbone interact. energy: -0.089 local terms energy: -208.368765 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 2.272 (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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -602.799954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.799954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.089816 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.614 local terms energy: -200.629857 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -547.094451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.108761 (E_RNA) where: Base-Base interactions energy: -348.226 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.047 local terms energy: -200.835272 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: 2.014 (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: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -445.916092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.916092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.275638 (E_RNA) where: Base-Base interactions energy: -286.239 where: short stacking energy: -136.174 Base-Backbone interact. energy: -0.980 local terms energy: -159.056182 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -359.869947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.869947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.344443 (E_RNA) where: Base-Base interactions energy: -213.239 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.150 local terms energy: -146.955004 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -295.488676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.796658 (E_RNA) where: Base-Base interactions energy: -174.166 where: short stacking energy: -73.249 Base-Backbone interact. energy: 0.326 local terms energy: -129.956493 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 8.308 (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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -229.664173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.664173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.552576 (E_RNA) where: Base-Base interactions energy: -124.732 where: short stacking energy: -59.295 Base-Backbone interact. energy: -1.119 local terms energy: -111.701215 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: 5.839 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -643.760983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.760983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.869353 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -204.566 Base-Backbone interact. energy: 0.903 local terms energy: -222.698510 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -630.176792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.176792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.415373 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -198.423 Base-Backbone interact. energy: -0.229 local terms energy: -217.325443 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -618.903843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.903843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.261653 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -176.436 Base-Backbone interact. energy: 0.031 local terms energy: -203.649814 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -602.251622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078777 (E_RNA) where: Base-Base interactions energy: -410.609 where: short stacking energy: -181.757 Base-Backbone interact. energy: -0.598 local terms energy: -192.871150 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -575.204394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667135 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.538 local terms energy: -185.690416 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -553.725835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.212936 (E_RNA) where: Base-Base interactions energy: -341.226 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.251 local terms energy: -214.736163 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 2.487 (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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -427.622604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.622604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.665591 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -108.767 Base-Backbone interact. energy: -0.992 local terms energy: -165.328702 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -27.445 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -335.273162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.273162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764350 (E_RNA) where: Base-Base interactions energy: -200.451 where: short stacking energy: -81.187 Base-Backbone interact. energy: 0.435 local terms energy: -135.748144 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -322.021629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.021629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.133003 (E_RNA) where: Base-Base interactions energy: -193.115 where: short stacking energy: -86.841 Base-Backbone interact. energy: 0.629 local terms energy: -131.646580 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 2.111 (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: 451 Temperature: 1.350000 Total energy: -278.496984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.496984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.869733 (E_RNA) where: Base-Base interactions energy: -166.836 where: short stacking energy: -78.492 Base-Backbone interact. energy: 2.196 local terms energy: -115.230198 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: 6.168 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. 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: -637.365060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.365060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.250915 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -194.525 Base-Backbone interact. energy: -0.428 local terms energy: -214.123762 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -65.562 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -626.768595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.768595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.581302 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -194.488 Base-Backbone interact. energy: -1.472 local terms energy: -224.060878 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -624.112969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.069645 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -186.909 Base-Backbone interact. energy: -0.903 local terms energy: -201.477513 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 1.957 (S_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: 452 Temperature: 1.050000 Total energy: -591.747657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655252 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.232 local terms energy: -209.853208 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.682582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.448342 (E_RNA) where: Base-Base interactions energy: -395.481 where: short stacking energy: -166.518 Base-Backbone interact. energy: 0.106 local terms energy: -189.073411 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -529.977429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.977429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.935746 (E_RNA) where: Base-Base interactions energy: -343.478 where: short stacking energy: -156.376 Base-Backbone interact. energy: 0.857 local terms energy: -188.315224 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.334 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -406.881393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.881393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.075496 (E_RNA) where: Base-Base interactions energy: -254.600 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.497 local terms energy: -151.978154 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -334.680010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.680010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.791668 (E_RNA) where: Base-Base interactions energy: -202.067 where: short stacking energy: -91.639 Base-Backbone interact. energy: 1.428 local terms energy: -134.152603 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -19.253 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: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -302.335494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.335494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.871777 (E_RNA) where: Base-Base interactions energy: -182.443 where: short stacking energy: -91.683 Base-Backbone interact. energy: 0.516 local terms energy: -122.944741 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -306.152389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.152389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.983128 (E_RNA) where: Base-Base interactions energy: -175.288 where: short stacking energy: -80.285 Base-Backbone interact. energy: -0.330 local terms energy: -131.365039 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. 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: -657.338843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.338843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.750807 (E_RNA) where: Base-Base interactions energy: -439.390 where: short stacking energy: -209.058 Base-Backbone interact. energy: -0.161 local terms energy: -220.199605 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 2.412 (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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -627.011232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.011232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.301444 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -186.505 Base-Backbone interact. energy: -0.241 local terms energy: -216.759125 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -622.299837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.299837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.213665 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -198.792 Base-Backbone interact. energy: 0.858 local terms energy: -205.112178 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -63.918 Dist. restrs. and SS energy: 2.914 (S_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: 453 Temperature: 1.050000 Total energy: -602.529003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398164 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.699 local terms energy: -203.068196 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -57.365 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -576.596585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.596585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969365 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.128 local terms energy: -197.189113 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -61.763 Dist. restrs. and SS energy: 2.373 (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: 453 Temperature: 1.150000 Total energy: -549.481101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.481101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.233397 (E_RNA) where: Base-Base interactions energy: -365.887 where: short stacking energy: -154.229 Base-Backbone interact. energy: 0.456 local terms energy: -186.802157 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -394.873597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.873597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.170290 (E_RNA) where: Base-Base interactions energy: -243.270 where: short stacking energy: -113.426 Base-Backbone interact. energy: -0.631 local terms energy: -151.269657 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -25.636 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -315.553119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.553119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.780371 (E_RNA) where: Base-Base interactions energy: -171.589 where: short stacking energy: -85.193 Base-Backbone interact. energy: -0.478 local terms energy: -143.713988 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -17.168 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -311.875083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.875083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.107909 (E_RNA) where: Base-Base interactions energy: -175.622 where: short stacking energy: -69.909 Base-Backbone interact. energy: 0.123 local terms energy: -138.608426 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 2.233 (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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -316.728782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.728782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.941449 (E_RNA) where: Base-Base interactions energy: -196.928 where: short stacking energy: -85.833 Base-Backbone interact. energy: -1.762 local terms energy: -125.250830 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -649.660002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.660002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.108290 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -199.030 Base-Backbone interact. energy: 0.591 local terms energy: -216.949430 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -65.646 Dist. restrs. and SS energy: 2.448 (S_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: 454 Temperature: 0.950000 Total energy: -634.530367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.530367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.059314 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -195.511 Base-Backbone interact. energy: -0.517 local terms energy: -212.523226 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -616.184501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.184501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.220506 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.582 local terms energy: -200.466867 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -611.337099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.956860 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.129 local terms energy: -221.896445 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 2.620 (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: 454 Temperature: 1.100000 Total energy: -589.917107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.654211 (E_RNA) where: Base-Base interactions energy: -391.202 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.395 local terms energy: -200.057214 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -533.593504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.593504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.980760 (E_RNA) where: Base-Base interactions energy: -350.803 where: short stacking energy: -166.356 Base-Backbone interact. energy: 0.556 local terms energy: -186.734655 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 3.387 (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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -399.942235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.942235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.608469 (E_RNA) where: Base-Base interactions energy: -256.106 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.646 local terms energy: -143.856382 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -347.895561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.895561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.269302 (E_RNA) where: Base-Base interactions energy: -204.298 where: short stacking energy: -93.301 Base-Backbone interact. energy: -0.906 local terms energy: -143.065443 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -317.971693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.971693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.733516 (E_RNA) where: Base-Base interactions energy: -177.045 where: short stacking energy: -75.445 Base-Backbone interact. energy: -0.071 local terms energy: -141.617675 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -286.038954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.038954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.187274 (E_RNA) where: Base-Base interactions energy: -153.922 where: short stacking energy: -67.927 Base-Backbone interact. energy: -0.816 local terms energy: -132.448594 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -661.275310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.275310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.959630 (E_RNA) where: Base-Base interactions energy: -438.161 where: short stacking energy: -202.841 Base-Backbone interact. energy: -0.019 local terms energy: -224.778871 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -63.608 Dist. restrs. and SS energy: 1.684 (S_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: 455 Temperature: 0.950000 Total energy: -647.920322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.920322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.279268 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -189.771 Base-Backbone interact. energy: -0.315 local terms energy: -212.572704 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -627.492660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.492660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.107079 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.246 local terms energy: -215.763594 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -639.061836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.061836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.277784 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -191.148 Base-Backbone interact. energy: -1.544 local terms energy: -198.621825 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -609.556218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.556218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.291894 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -188.362 Base-Backbone interact. energy: 5.170 local terms energy: -209.079395 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -523.268621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.255968 (E_RNA) where: Base-Base interactions energy: -339.635 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.468 local terms energy: -185.152978 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -365.182355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.182355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.509139 (E_RNA) where: Base-Base interactions energy: -218.342 where: short stacking energy: -93.047 Base-Backbone interact. energy: 0.930 local terms energy: -148.097254 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -15.160 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -334.426438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.426438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.464660 (E_RNA) where: Base-Base interactions energy: -189.281 where: short stacking energy: -89.203 Base-Backbone interact. energy: 0.691 local terms energy: -147.874410 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 2.038 (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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -318.750020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.750020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.426106 (E_RNA) where: Base-Base interactions energy: -196.252 where: short stacking energy: -82.336 Base-Backbone interact. energy: 0.108 local terms energy: -125.281727 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -277.985843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.985843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.506048 (E_RNA) where: Base-Base interactions energy: -157.961 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.340 local terms energy: -122.205051 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -660.131826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.131826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.765774 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -218.550 Base-Backbone interact. energy: -0.009 local terms energy: -220.693844 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -629.228744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.228744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.778615 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -199.134 Base-Backbone interact. energy: -0.060 local terms energy: -215.870696 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -63.741 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -622.359508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.359508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.818912 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -182.296 Base-Backbone interact. energy: -0.202 local terms energy: -211.349097 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -612.130732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.130732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.966892 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -175.641 Base-Backbone interact. energy: 0.463 local terms energy: -210.557318 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -54.068 Dist. restrs. and SS energy: 1.836 (S_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: 456 Temperature: 1.100000 Total energy: -593.425340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.425340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983659 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -169.867 Base-Backbone interact. energy: -1.099 local terms energy: -187.500381 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -519.282935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.337541 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.232 local terms energy: -182.168506 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -403.264166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.264166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.521332 (E_RNA) where: Base-Base interactions energy: -255.853 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.422 local terms energy: -147.245946 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -354.680252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.680252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.051662 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -97.172 Base-Backbone interact. energy: 1.154 local terms energy: -141.618904 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -350.307526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.307526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.155499 (E_RNA) where: Base-Base interactions energy: -221.382 where: short stacking energy: -99.941 Base-Backbone interact. energy: -1.403 local terms energy: -129.370833 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 1.848 (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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -293.722290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.722290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.325249 (E_RNA) where: Base-Base interactions energy: -176.977 where: short stacking energy: -67.654 Base-Backbone interact. energy: -0.909 local terms energy: -118.439903 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -648.502346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.502346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.639681 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -203.706 Base-Backbone interact. energy: -0.705 local terms energy: -223.025089 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -624.842548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.842548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.030375 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.053 local terms energy: -207.759430 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -630.900498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.900498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.131392 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.551 local terms energy: -220.543529 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -613.259335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.259335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.645193 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -179.483 Base-Backbone interact. energy: -0.410 local terms energy: -214.380438 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 1.386 (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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -579.874266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335411 (E_RNA) where: Base-Base interactions energy: -386.658 where: short stacking energy: -194.890 Base-Backbone interact. energy: 0.367 local terms energy: -196.044313 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -522.137322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.137322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333417 (E_RNA) where: Base-Base interactions energy: -332.208 where: short stacking energy: -141.998 Base-Backbone interact. energy: -0.067 local terms energy: -193.059049 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -40.874 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -393.661368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.661368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.676941 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -111.099 Base-Backbone interact. energy: 0.455 local terms energy: -149.218262 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -357.831516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.831516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.280733 (E_RNA) where: Base-Base interactions energy: -222.499 where: short stacking energy: -106.340 Base-Backbone interact. energy: -0.815 local terms energy: -135.966708 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -312.158768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.158768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.339679 (E_RNA) where: Base-Base interactions energy: -173.250 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.691 local terms energy: -139.398319 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 1.181 (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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -295.473829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.473829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.390447 (E_RNA) where: Base-Base interactions energy: -159.154 where: short stacking energy: -67.194 Base-Backbone interact. energy: 0.281 local terms energy: -139.517768 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 2.917 (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: 458 Temperature: 0.900000 Total energy: -646.800873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.800873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.388977 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -205.058 Base-Backbone interact. energy: -0.003 local terms energy: -224.561840 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 1.588 (S_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: 458 Temperature: 0.950000 Total energy: -633.761050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.761050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.826493 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -195.186 Base-Backbone interact. energy: 1.872 local terms energy: -212.486088 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -618.564791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.564791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.779890 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -184.102 Base-Backbone interact. energy: -0.089 local terms energy: -206.797954 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -618.564462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.564462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.854282 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -195.109 Base-Backbone interact. energy: -0.276 local terms energy: -210.036469 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: 2.290 (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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -573.612568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.533799 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.226 local terms energy: -213.929706 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. 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: -505.404288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.404288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.790639 (E_RNA) where: Base-Base interactions energy: -324.689 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.482 local terms energy: -183.619558 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -416.976824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.976824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.423015 (E_RNA) where: Base-Base interactions energy: -265.742 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.740 local terms energy: -150.940784 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -330.838340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.838340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.056552 (E_RNA) where: Base-Base interactions energy: -189.709 where: short stacking energy: -85.725 Base-Backbone interact. energy: -2.653 local terms energy: -141.695392 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -309.902551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.902551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.941235 (E_RNA) where: Base-Base interactions energy: -176.712 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.465 local terms energy: -136.763982 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -309.805634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.805634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.621579 (E_RNA) where: Base-Base interactions energy: -169.444 where: short stacking energy: -86.210 Base-Backbone interact. energy: -3.158 local terms energy: -140.019664 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 2.816 (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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -643.400574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.400574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.590524 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -199.812 Base-Backbone interact. energy: -0.486 local terms energy: -219.043115 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -642.107514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.107514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.268805 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -180.548 Base-Backbone interact. energy: 0.270 local terms energy: -221.344197 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -611.332514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.332514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.846680 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -187.827 Base-Backbone interact. energy: -0.399 local terms energy: -191.078921 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -591.136633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.136633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194618 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.558 local terms energy: -208.791272 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -56.900 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -603.825691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.825691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366171 (E_RNA) where: Base-Base interactions energy: -396.279 where: short stacking energy: -178.360 Base-Backbone interact. energy: -0.217 local terms energy: -209.870264 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. 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: -530.730001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.730001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.199326 (E_RNA) where: Base-Base interactions energy: -349.124 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.250 local terms energy: -182.825310 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -394.499821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.499821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.709952 (E_RNA) where: Base-Base interactions energy: -244.078 where: short stacking energy: -112.480 Base-Backbone interact. energy: -0.558 local terms energy: -150.073413 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -324.149310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.149310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.997494 (E_RNA) where: Base-Base interactions energy: -190.696 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.999 local terms energy: -133.302398 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -12.545 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: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -310.352217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.352217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.694134 (E_RNA) where: Base-Base interactions energy: -181.354 where: short stacking energy: -78.954 Base-Backbone interact. energy: -0.800 local terms energy: -128.540112 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -8.042 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -288.828278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.828278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.228050 (E_RNA) where: Base-Base interactions energy: -165.539 where: short stacking energy: -71.499 Base-Backbone interact. energy: 0.118 local terms energy: -124.807272 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 1.400 (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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -644.981850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.981850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.159705 (E_RNA) where: Base-Base interactions energy: -415.067 where: short stacking energy: -187.551 Base-Backbone interact. energy: -0.353 local terms energy: -231.739645 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 2.178 (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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -638.067824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.067824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.583819 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -193.930 Base-Backbone interact. energy: -0.008 local terms energy: -224.751245 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -586.068214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.303127 (E_RNA) where: Base-Base interactions energy: -377.820 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.203 local terms energy: -209.279785 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 1.235 (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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -612.783851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.783851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.166329 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -178.677 Base-Backbone interact. energy: -1.164 local terms energy: -206.982275 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -578.410521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128174 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.095 local terms energy: -191.234030 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. 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: -520.837338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.837338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.673920 (E_RNA) where: Base-Base interactions energy: -337.406 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.538 local terms energy: -185.729946 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -430.476494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.476494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.315080 (E_RNA) where: Base-Base interactions energy: -279.500 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.315 local terms energy: -151.500795 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -24.733 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -344.911969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.911969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.249459 (E_RNA) where: Base-Base interactions energy: -198.293 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.287 local terms energy: -146.670027 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -21.295 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: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -299.896505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.896505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.752511 (E_RNA) where: Base-Base interactions energy: -168.286 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.912 local terms energy: -131.555131 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -331.815637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.815637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.802690 (E_RNA) where: Base-Base interactions energy: -189.977 where: short stacking energy: -93.518 Base-Backbone interact. energy: 1.362 local terms energy: -145.187799 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -639.944826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.944826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.423700 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -200.817 Base-Backbone interact. energy: -0.151 local terms energy: -210.043080 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: 2.479 (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: 461 Temperature: 0.950000 Total energy: -626.695385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.695385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.107804 (E_RNA) where: Base-Base interactions energy: -412.936 where: short stacking energy: -189.030 Base-Backbone interact. energy: -0.057 local terms energy: -216.114440 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: 2.412 (S_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: 461 Temperature: 1.000000 Total energy: -599.556921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.968738 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.703 local terms energy: -196.947977 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 2.412 (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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -618.721915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.721915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.978226 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -187.018 Base-Backbone interact. energy: -0.388 local terms energy: -226.131979 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 2.256 (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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -601.330484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665145 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.111 local terms energy: -210.310305 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -441.640313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.640313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.794666 (E_RNA) where: Base-Base interactions energy: -267.878 where: short stacking energy: -128.956 Base-Backbone interact. energy: -2.020 local terms energy: -171.896462 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -522.054949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.908686 (E_RNA) where: Base-Base interactions energy: -331.901 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.571 local terms energy: -191.435930 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 1.854 (S_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: 461 Temperature: 1.250000 Total energy: -293.129337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.129337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.207355 (E_RNA) where: Base-Base interactions energy: -156.420 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.575 local terms energy: -139.212651 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -358.363941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.363941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086092 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -92.786 Base-Backbone interact. energy: -0.473 local terms energy: -135.270811 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -326.273253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.273253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.586587 (E_RNA) where: Base-Base interactions energy: -195.404 where: short stacking energy: -99.770 Base-Backbone interact. energy: 0.119 local terms energy: -133.301893 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 2.313 (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: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -645.961073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.961073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.366684 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -188.061 Base-Backbone interact. energy: 0.773 local terms energy: -222.853739 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -603.222689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.222689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065064 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.288 local terms energy: -198.535663 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 1.842 (S_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: 462 Temperature: 1.000000 Total energy: -603.064744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598246 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -179.447 Base-Backbone interact. energy: -0.120 local terms energy: -195.401019 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -611.796194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.796194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.632157 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -188.047 Base-Backbone interact. energy: 0.046 local terms energy: -209.415202 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -607.786896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.786896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962138 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -180.449 Base-Backbone interact. energy: -0.183 local terms energy: -203.339049 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -490.464097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.464097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.432626 (E_RNA) where: Base-Base interactions energy: -320.567 where: short stacking energy: -132.255 Base-Backbone interact. energy: -0.941 local terms energy: -169.924250 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -494.137679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.288549 (E_RNA) where: Base-Base interactions energy: -321.379 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.468 local terms energy: -175.441464 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -329.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.326529 (E_RNA) where: Base-Base interactions energy: -201.132 where: short stacking energy: -97.610 Base-Backbone interact. energy: 0.116 local terms energy: -130.309862 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -351.189757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.189757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.738117 (E_RNA) where: Base-Base interactions energy: -199.909 where: short stacking energy: -77.520 Base-Backbone interact. energy: -0.837 local terms energy: -151.992582 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -12.898 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -315.165100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.165100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.386636 (E_RNA) where: Base-Base interactions energy: -196.737 where: short stacking energy: -84.391 Base-Backbone interact. energy: 6.091 local terms energy: -126.740521 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 2.222 (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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -631.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.013971 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -192.671 Base-Backbone interact. energy: -0.616 local terms energy: -207.255568 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -630.007848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.007848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.391924 (E_RNA) where: Base-Base interactions energy: -416.025 where: short stacking energy: -195.113 Base-Backbone interact. energy: -0.108 local terms energy: -216.259755 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -67.802 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -621.619526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.619526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.982685 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -189.123 Base-Backbone interact. energy: -0.145 local terms energy: -218.941015 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -601.260341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.260341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.210781 (E_RNA) where: Base-Base interactions energy: -402.687 where: short stacking energy: -180.132 Base-Backbone interact. energy: -0.854 local terms energy: -200.669614 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -63.653 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -580.726918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.912274 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -183.449 Base-Backbone interact. energy: -0.053 local terms energy: -193.692587 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -540.345333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779590 (E_RNA) where: Base-Base interactions energy: -345.150 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.075 local terms energy: -197.554100 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -511.937954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.598376 (E_RNA) where: Base-Base interactions energy: -339.577 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.668 local terms energy: -172.353305 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -371.981052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.319249 (E_RNA) where: Base-Base interactions energy: -218.283 where: short stacking energy: -99.066 Base-Backbone interact. energy: -0.688 local terms energy: -154.348452 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -329.351946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.351946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.940506 (E_RNA) where: Base-Base interactions energy: -190.915 where: short stacking energy: -93.481 Base-Backbone interact. energy: 1.391 local terms energy: -141.416614 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -348.241293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.241293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.778241 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -96.049 Base-Backbone interact. energy: -0.406 local terms energy: -133.747164 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -634.790512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.790512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.996425 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -197.769 Base-Backbone interact. energy: -0.230 local terms energy: -216.242996 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -631.332709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.332709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.637020 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -200.237 Base-Backbone interact. energy: -0.125 local terms energy: -214.210199 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -632.540699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.540699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.490271 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -187.315 Base-Backbone interact. energy: -0.294 local terms energy: -222.555119 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -604.663654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104927 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -188.391 Base-Backbone interact. energy: 0.625 local terms energy: -204.313467 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -62.011 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -580.811307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.588438 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -167.273 Base-Backbone interact. energy: -1.492 local terms energy: -189.926051 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. 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: -530.368230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.368230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843947 (E_RNA) where: Base-Base interactions energy: -345.465 where: short stacking energy: -149.458 Base-Backbone interact. energy: 0.891 local terms energy: -188.269281 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -480.948194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.948194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061948 (E_RNA) where: Base-Base interactions energy: -309.492 where: short stacking energy: -133.844 Base-Backbone interact. energy: -1.360 local terms energy: -170.209862 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -362.929858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.929858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.372115 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -113.717 Base-Backbone interact. energy: 2.074 local terms energy: -150.611342 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -21.298 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -315.620638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.620638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.535208 (E_RNA) where: Base-Base interactions energy: -198.675 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.618 local terms energy: -117.242396 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -300.744190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.744190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.615783 (E_RNA) where: Base-Base interactions energy: -190.412 where: short stacking energy: -86.068 Base-Backbone interact. energy: -1.669 local terms energy: -113.534983 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -638.462865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.462865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.502446 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -190.213 Base-Backbone interact. energy: -0.574 local terms energy: -225.854894 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -637.103131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.103131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.284403 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -191.823 Base-Backbone interact. energy: -0.491 local terms energy: -221.271032 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -611.324443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.324443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.394435 (E_RNA) where: Base-Base interactions energy: -404.213 where: short stacking energy: -187.317 Base-Backbone interact. energy: -0.084 local terms energy: -209.097884 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -589.975582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394549 (E_RNA) where: Base-Base interactions energy: -389.616 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.972 local terms energy: -201.806833 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -591.175105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.175105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448590 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -184.704 Base-Backbone interact. energy: -1.125 local terms energy: -192.666864 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 2.273 (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: 465 Temperature: 1.150000 Total energy: -549.485294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.485294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964967 (E_RNA) where: Base-Base interactions energy: -353.177 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.108 local terms energy: -198.679622 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -513.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.612448 (E_RNA) where: Base-Base interactions energy: -329.311 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.911 local terms energy: -183.390256 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -48.454 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -366.791831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.200085 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -109.519 Base-Backbone interact. energy: 2.442 local terms energy: -151.245479 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -335.250051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.250051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.324807 (E_RNA) where: Base-Base interactions energy: -198.367 where: short stacking energy: -74.780 Base-Backbone interact. energy: -0.404 local terms energy: -137.553766 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -15.039 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -308.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.465745 (E_RNA) where: Base-Base interactions energy: -190.012 where: short stacking energy: -83.158 Base-Backbone interact. energy: -0.049 local terms energy: -118.404211 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -12.893 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: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -644.503297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.503297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.467692 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -189.051 Base-Backbone interact. energy: -1.589 local terms energy: -223.585692 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -644.324591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.324591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.179170 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.376 local terms energy: -222.806282 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 2.855 (S_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: -616.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.722406 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -195.757 Base-Backbone interact. energy: 1.046 local terms energy: -210.662507 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -62.603 Dist. restrs. and SS energy: 2.062 (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: 466 Temperature: 1.050000 Total energy: -608.023594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607900 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -190.578 Base-Backbone interact. energy: -0.272 local terms energy: -202.582394 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 2.584 (S_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: 466 Temperature: 1.100000 Total energy: -556.282343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.282343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001517 (E_RNA) where: Base-Base interactions energy: -344.760 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.076 local terms energy: -214.164978 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -60.009 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -556.850047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.850047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.352891 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -146.386 Base-Backbone interact. energy: 0.580 local terms energy: -192.559501 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -517.248201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.248201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.557468 (E_RNA) where: Base-Base interactions energy: -346.730 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.646 local terms energy: -170.181814 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -339.458020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.458020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.308890 (E_RNA) where: Base-Base interactions energy: -210.250 where: short stacking energy: -88.644 Base-Backbone interact. energy: 1.763 local terms energy: -133.821288 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -330.876217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.876217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.440142 (E_RNA) where: Base-Base interactions energy: -198.610 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.754 local terms energy: -134.076075 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -287.111715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.111715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.867177 (E_RNA) where: Base-Base interactions energy: -152.359 where: short stacking energy: -73.978 Base-Backbone interact. energy: -0.520 local terms energy: -134.988191 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -635.294735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.294735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.594302 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -182.979 Base-Backbone interact. energy: -0.401 local terms energy: -212.373081 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -641.130123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.130123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.475239 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -200.525 Base-Backbone interact. energy: -0.984 local terms energy: -209.851595 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -623.745213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.745213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.223547 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -182.492 Base-Backbone interact. energy: -0.196 local terms energy: -212.881797 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 2.478 (S_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: 467 Temperature: 1.050000 Total energy: -568.518497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.412585 (E_RNA) where: Base-Base interactions energy: -372.747 where: short stacking energy: -178.040 Base-Backbone interact. energy: -0.034 local terms energy: -198.631903 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -55.418 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -579.913846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401492 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -179.875 Base-Backbone interact. energy: -0.570 local terms energy: -209.573608 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -571.836251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042866 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.561 local terms energy: -190.425351 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -474.890400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.890400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.043928 (E_RNA) where: Base-Base interactions energy: -306.198 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.457 local terms energy: -168.388628 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -33.248 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: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -325.137506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.137506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.277070 (E_RNA) where: Base-Base interactions energy: -190.776 where: short stacking energy: -81.793 Base-Backbone interact. energy: -1.162 local terms energy: -136.339131 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -364.985275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.985275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.140410 (E_RNA) where: Base-Base interactions energy: -205.616 where: short stacking energy: -114.894 Base-Backbone interact. energy: 2.572 local terms energy: -164.096206 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -316.113263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.113263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.947530 (E_RNA) where: Base-Base interactions energy: -204.866 where: short stacking energy: -85.863 Base-Backbone interact. energy: 1.823 local terms energy: -115.904504 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -660.941497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.941497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.696312 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -201.262 Base-Backbone interact. energy: -0.054 local terms energy: -222.525755 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -633.322906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.322906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.500335 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -199.651 Base-Backbone interact. energy: -0.077 local terms energy: -214.542121 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 2.177 (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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -615.164508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.164508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.690377 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -190.813 Base-Backbone interact. energy: -0.084 local terms energy: -216.344494 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 1.526 (S_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: 468 Temperature: 1.050000 Total energy: -571.571297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473358 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -184.999 Base-Backbone interact. energy: -0.096 local terms energy: -211.108880 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -579.802711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442232 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.214 local terms energy: -193.498152 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -545.745744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.401676 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -169.036 Base-Backbone interact. energy: 2.378 local terms energy: -179.129240 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -469.289034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.289034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.506562 (E_RNA) where: Base-Base interactions energy: -300.858 where: short stacking energy: -124.994 Base-Backbone interact. energy: 2.165 local terms energy: -170.813571 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -340.748625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.748625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.219585 (E_RNA) where: Base-Base interactions energy: -205.682 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.783 local terms energy: -139.753935 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -343.516906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.650099 (E_RNA) where: Base-Base interactions energy: -198.167 where: short stacking energy: -96.085 Base-Backbone interact. energy: -1.656 local terms energy: -145.827141 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 2.133 (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: 468 Temperature: 1.350000 Total energy: -308.366033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.366033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.812491 (E_RNA) where: Base-Base interactions energy: -171.970 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.446 local terms energy: -138.396188 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -670.058386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.058386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.946714 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -197.750 Base-Backbone interact. energy: -0.016 local terms energy: -232.035241 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -632.394152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.394152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.806231 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -187.235 Base-Backbone interact. energy: -0.167 local terms energy: -227.463290 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 2.412 (S_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: 469 Temperature: 1.000000 Total energy: -622.019809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.019809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.261646 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -190.998 Base-Backbone interact. energy: -0.165 local terms energy: -208.127562 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 2.242 (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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -592.173841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552534 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -183.759 Base-Backbone interact. energy: -0.792 local terms energy: -204.496069 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 5.379 (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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -554.535121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.535121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543695 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -183.585 Base-Backbone interact. energy: -0.098 local terms energy: -196.646751 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -559.436947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124216 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -182.228 Base-Backbone interact. energy: -0.208 local terms energy: -188.396898 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -425.316919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.316919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.392362 (E_RNA) where: Base-Base interactions energy: -264.288 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.628 local terms energy: -160.476643 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -32.022 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -366.444916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.237490 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -103.646 Base-Backbone interact. energy: 1.503 local terms energy: -132.663617 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -315.032685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.032685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.174896 (E_RNA) where: Base-Base interactions energy: -186.473 where: short stacking energy: -76.161 Base-Backbone interact. energy: 1.574 local terms energy: -131.276117 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 1.142 (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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -308.651847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.651847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.469335 (E_RNA) where: Base-Base interactions energy: -173.414 where: short stacking energy: -79.439 Base-Backbone interact. energy: -1.020 local terms energy: -135.036120 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -5.473 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: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -655.628066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.628066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.487434 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -208.487 Base-Backbone interact. energy: -0.647 local terms energy: -219.624207 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -69.479 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -659.035813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.035813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.991741 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -208.458 Base-Backbone interact. energy: -0.602 local terms energy: -206.789285 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: 2.956 (S_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: 470 Temperature: 1.000000 Total energy: -627.072754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.072754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.993677 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.556 local terms energy: -213.645700 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -594.868714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.868714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679879 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -184.593 Base-Backbone interact. energy: -0.739 local terms energy: -211.699267 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -605.396794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.396794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.407315 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -172.364 Base-Backbone interact. energy: -2.064 local terms energy: -190.603437 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -555.477353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.682675 (E_RNA) where: Base-Base interactions energy: -354.186 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.075 local terms energy: -204.421945 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -420.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.800519 (E_RNA) where: Base-Base interactions energy: -289.346 where: short stacking energy: -116.700 Base-Backbone interact. energy: -0.921 local terms energy: -130.533380 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -361.102320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.102320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.903425 (E_RNA) where: Base-Base interactions energy: -224.877 where: short stacking energy: -93.537 Base-Backbone interact. energy: -0.375 local terms energy: -139.650616 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -294.316259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.316259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.644083 (E_RNA) where: Base-Base interactions energy: -159.722 where: short stacking energy: -70.956 Base-Backbone interact. energy: 1.230 local terms energy: -137.152103 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -309.199269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.199269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.007796 (E_RNA) where: Base-Base interactions energy: -187.677 where: short stacking energy: -86.158 Base-Backbone interact. energy: 3.776 local terms energy: -128.106472 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -638.473465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.473465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.808582 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -187.963 Base-Backbone interact. energy: -0.385 local terms energy: -208.927947 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -58.574 Dist. restrs. and SS energy: 2.335 (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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -655.623169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.623169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.319390 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -204.222 Base-Backbone interact. energy: -0.808 local terms energy: -222.728941 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 2.696 (S_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: 471 Temperature: 1.000000 Total energy: -620.511109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.511109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.195017 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -195.317 Base-Backbone interact. energy: 0.045 local terms energy: -206.335703 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -66.863 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -618.482217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.482217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.300713 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -190.727 Base-Backbone interact. energy: -1.283 local terms energy: -212.260094 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -61.070 Dist. restrs. and SS energy: 4.818 (S_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: -574.279713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372164 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -180.195 Base-Backbone interact. energy: 4.642 local terms energy: -189.899209 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -506.008272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.008272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.310389 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -159.113 Base-Backbone interact. energy: 2.976 local terms energy: -180.454553 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -49.354 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -397.035419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.035419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.323584 (E_RNA) where: Base-Base interactions energy: -236.388 where: short stacking energy: -115.600 Base-Backbone interact. energy: -1.253 local terms energy: -159.682274 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -14.344 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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -345.720146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.797148 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -88.486 Base-Backbone interact. energy: 2.941 local terms energy: -149.656821 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 4.077 (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: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -323.902110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.902110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.182587 (E_RNA) where: Base-Base interactions energy: -190.405 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.168 local terms energy: -133.610368 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -334.033704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.033704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.161277 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -94.027 Base-Backbone interact. energy: 5.261 local terms energy: -124.536538 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 2.128 (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: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -674.391734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.391734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.580921 (E_RNA) where: Base-Base interactions energy: -449.080 where: short stacking energy: -197.967 Base-Backbone interact. energy: -0.103 local terms energy: -227.397329 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 2.189 (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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -619.663048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.663048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.899132 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -190.066 Base-Backbone interact. energy: -0.078 local terms energy: -223.752492 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -630.222894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.113769 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.440 local terms energy: -217.597443 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -604.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.135857 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -195.624 Base-Backbone interact. energy: 0.023 local terms energy: -202.681504 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: 3.871 (S_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: -573.589280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.708011 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.968 local terms energy: -203.159910 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -524.089752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.089752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850420 (E_RNA) where: Base-Base interactions energy: -355.521 where: short stacking energy: -149.462 Base-Backbone interact. energy: -1.146 local terms energy: -169.182882 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -378.294666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.294666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.556518 (E_RNA) where: Base-Base interactions energy: -231.300 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.532 local terms energy: -146.724553 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -340.887258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.887258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.728084 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -85.138 Base-Backbone interact. energy: -1.454 local terms energy: -136.553929 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -347.113483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.113483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.343264 (E_RNA) where: Base-Base interactions energy: -204.654 where: short stacking energy: -88.459 Base-Backbone interact. energy: 2.798 local terms energy: -145.486412 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -13.172 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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -328.350191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.350191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.663201 (E_RNA) where: Base-Base interactions energy: -202.682 where: short stacking energy: -75.835 Base-Backbone interact. energy: -1.751 local terms energy: -125.229503 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -1.330 Dist. restrs. and SS energy: 1.313 (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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -665.612679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.612679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.665791 (E_RNA) where: Base-Base interactions energy: -462.400 where: short stacking energy: -213.707 Base-Backbone interact. energy: -0.149 local terms energy: -205.117599 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: 2.053 (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: 473 Temperature: 0.950000 Total energy: -626.766236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.766236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.304362 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -196.415 Base-Backbone interact. energy: 0.667 local terms energy: -212.432284 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -608.911581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.911581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030214 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -178.558 Base-Backbone interact. energy: -1.492 local terms energy: -208.823848 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -614.391920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.391920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.681336 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -185.155 Base-Backbone interact. energy: -0.069 local terms energy: -203.464157 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -600.304272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965014 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -181.087 Base-Backbone interact. energy: -0.212 local terms energy: -209.246152 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. 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: -538.974750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907215 (E_RNA) where: Base-Base interactions energy: -355.000 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.470 local terms energy: -185.437080 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -394.520165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.520165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137514 (E_RNA) where: Base-Base interactions energy: -240.340 where: short stacking energy: -114.771 Base-Backbone interact. energy: 0.298 local terms energy: -155.094889 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -28.807 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: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -369.299344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545450 (E_RNA) where: Base-Base interactions energy: -222.104 where: short stacking energy: -104.929 Base-Backbone interact. energy: 0.317 local terms energy: -149.757602 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -282.776867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.776867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.155155 (E_RNA) where: Base-Base interactions energy: -154.938 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.856 local terms energy: -127.360859 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -6.311 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -323.343022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.343022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.030530 (E_RNA) where: Base-Base interactions energy: -194.304 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.416 local terms energy: -131.310618 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 2.688 (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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -658.351500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.351500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.929121 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -192.940 Base-Backbone interact. energy: -0.051 local terms energy: -234.010961 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -634.703430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.703430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.314305 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -186.044 Base-Backbone interact. energy: -1.323 local terms energy: -222.471253 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -606.065426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.094836 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -187.228 Base-Backbone interact. energy: -0.103 local terms energy: -206.111888 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -613.918218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.918218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.053722 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -190.833 Base-Backbone interact. energy: -0.129 local terms energy: -211.084455 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 5.136 (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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -546.114759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.114759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466049 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.154 local terms energy: -187.477693 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 1.351 (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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -593.243353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.243353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395900 (E_RNA) where: Base-Base interactions energy: -401.265 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.610 local terms energy: -193.521057 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: 2.153 (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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -361.970734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.970734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.969752 (E_RNA) where: Base-Base interactions energy: -219.342 where: short stacking energy: -102.767 Base-Backbone interact. energy: -0.198 local terms energy: -143.429383 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. 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: -357.265149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.265149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.662467 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.413 local terms energy: -140.686826 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -8.099 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: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -323.412491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.412491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.518745 (E_RNA) where: Base-Base interactions energy: -193.977 where: short stacking energy: -77.130 Base-Backbone interact. energy: -0.662 local terms energy: -135.880185 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 7.106 (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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -292.174016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.174016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.605459 (E_RNA) where: Base-Base interactions energy: -164.400 where: short stacking energy: -76.584 Base-Backbone interact. energy: 1.703 local terms energy: -129.908034 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -657.725101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.725101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.574242 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -198.029 Base-Backbone interact. energy: -0.179 local terms energy: -223.028513 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -631.713419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.713419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.367666 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -197.635 Base-Backbone interact. energy: -0.061 local terms energy: -217.865068 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 1.654 (S_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: 475 Temperature: 1.000000 Total energy: -637.975612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.975612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.084539 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -195.601 Base-Backbone interact. energy: -0.261 local terms energy: -211.707784 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 2.109 (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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -587.286986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706476 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -171.861 Base-Backbone interact. energy: -1.096 local terms energy: -197.195843 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -549.366440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667612 (E_RNA) where: Base-Base interactions energy: -352.992 where: short stacking energy: -168.294 Base-Backbone interact. energy: -1.387 local terms energy: -198.288249 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 3.301 (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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -593.345718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.345718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168572 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.199 local terms energy: -191.047502 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -372.356099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.356099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.767328 (E_RNA) where: Base-Base interactions energy: -227.053 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.472 local terms energy: -146.242341 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -365.083104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.083104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.498969 (E_RNA) where: Base-Base interactions energy: -211.560 where: short stacking energy: -88.622 Base-Backbone interact. energy: -1.560 local terms energy: -154.378591 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -317.814465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.814465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.014016 (E_RNA) where: Base-Base interactions energy: -189.227 where: short stacking energy: -79.731 Base-Backbone interact. energy: 1.395 local terms energy: -130.181909 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -11.234 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: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -269.682316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.682316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.930160 (E_RNA) where: Base-Base interactions energy: -158.875 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.261 local terms energy: -110.793852 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -657.620606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.620606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.395142 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -207.277 Base-Backbone interact. energy: 0.023 local terms energy: -224.401589 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: 1.775 (S_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: 476 Temperature: 0.950000 Total energy: -634.887790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.887790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.109459 (E_RNA) where: Base-Base interactions energy: -422.379 where: short stacking energy: -195.854 Base-Backbone interact. energy: 1.568 local terms energy: -216.298350 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -630.806577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.806577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.626540 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -178.843 Base-Backbone interact. energy: -0.819 local terms energy: -218.668156 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -576.845665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784202 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.766 local terms energy: -212.852208 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -60.019 Dist. restrs. and SS energy: 4.939 (S_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: 476 Temperature: 1.100000 Total energy: -592.170810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830804 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.143 local terms energy: -194.413228 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 3.660 (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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -522.340001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.340001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.023361 (E_RNA) where: Base-Base interactions energy: -343.161 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.196 local terms energy: -180.666379 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 1.683 (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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -374.290121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.290121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.014651 (E_RNA) where: Base-Base interactions energy: -207.230 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.186 local terms energy: -167.599002 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -384.094071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.094071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.508547 (E_RNA) where: Base-Base interactions energy: -238.082 where: short stacking energy: -96.795 Base-Backbone interact. energy: -0.157 local terms energy: -147.268688 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -308.450874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.450874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.860473 (E_RNA) where: Base-Base interactions energy: -172.625 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.615 local terms energy: -135.621127 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -10.352 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: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -301.583502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.583502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.884131 (E_RNA) where: Base-Base interactions energy: -166.231 where: short stacking energy: -91.359 Base-Backbone interact. energy: -1.155 local terms energy: -138.498620 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 4.301 (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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -652.911411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.911411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.500860 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.004 local terms energy: -236.157342 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -71.996 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -638.570494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.570494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.508359 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -193.368 Base-Backbone interact. energy: -0.722 local terms energy: -221.117641 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 1.938 (S_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: 477 Temperature: 1.000000 Total energy: -619.181937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.181937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.819668 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -193.066 Base-Backbone interact. energy: 2.033 local terms energy: -212.556358 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -37.484 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 1.638 (S_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: 477 Temperature: 1.050000 Total energy: -603.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.894793 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -194.176 Base-Backbone interact. energy: 0.281 local terms energy: -198.421743 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -584.858139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.769822 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -184.874 Base-Backbone interact. energy: -0.277 local terms energy: -196.539692 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. 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: -538.359310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.359310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511982 (E_RNA) where: Base-Base interactions energy: -361.318 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.473 local terms energy: -178.721198 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 2.153 (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: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -405.969760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.673091 (E_RNA) where: Base-Base interactions energy: -235.932 where: short stacking energy: -104.763 Base-Backbone interact. energy: 0.032 local terms energy: -171.773539 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -371.752530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.752530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.930004 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -103.716 Base-Backbone interact. energy: 1.933 local terms energy: -162.165455 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -324.173851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.173851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.011771 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -82.419 Base-Backbone interact. energy: -0.937 local terms energy: -124.803735 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -276.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.777609 (E_RNA) where: Base-Base interactions energy: -152.429 where: short stacking energy: -68.439 Base-Backbone interact. energy: 0.993 local terms energy: -125.341759 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -649.234024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.234024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.386527 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -195.358 Base-Backbone interact. energy: 0.458 local terms energy: -209.938723 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 2.153 (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: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -635.940050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.940050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.145069 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -188.143 Base-Backbone interact. energy: 0.876 local terms energy: -216.799060 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 2.205 (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: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -616.504236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.504236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.035322 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -191.121 Base-Backbone interact. energy: 1.300 local terms energy: -210.252111 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. 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: -611.256340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.341274 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -181.025 Base-Backbone interact. energy: -0.020 local terms energy: -211.991178 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 2.085 (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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -579.961427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.278464 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -179.552 Base-Backbone interact. energy: -0.219 local terms energy: -202.064964 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -566.637861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250249 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.295 local terms energy: -197.333064 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 2.612 (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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -383.588566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.588566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.692505 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -113.162 Base-Backbone interact. energy: 1.189 local terms energy: -150.066812 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -360.742036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.854805 (E_RNA) where: Base-Base interactions energy: -220.093 where: short stacking energy: -97.180 Base-Backbone interact. energy: 2.308 local terms energy: -144.069272 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -12.246 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -294.727936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.727936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.293233 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -87.957 Base-Backbone interact. energy: -3.036 local terms energy: -137.584331 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -11.420 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -266.647700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.647700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.836974 (E_RNA) where: Base-Base interactions energy: -143.486 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.910 local terms energy: -126.441244 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 4.189 (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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -653.332049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.332049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.797748 (E_RNA) where: Base-Base interactions energy: -435.400 where: short stacking energy: -189.003 Base-Backbone interact. energy: -0.684 local terms energy: -219.713797 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -636.937302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.937302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.824643 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -190.074 Base-Backbone interact. energy: -0.059 local terms energy: -224.027213 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 4.887 (S_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: 479 Temperature: 1.000000 Total energy: -614.476419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.476419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.326610 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -185.959 Base-Backbone interact. energy: -0.479 local terms energy: -199.979224 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -65.539 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -601.547719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.060512 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -192.664 Base-Backbone interact. energy: 0.230 local terms energy: -216.653966 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -66.554 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -596.058494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360368 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -176.382 Base-Backbone interact. energy: -0.199 local terms energy: -194.150693 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -553.855336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.443892 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -183.308 Base-Backbone interact. energy: -0.524 local terms energy: -195.261337 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -394.797283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.797283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.899946 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -112.558 Base-Backbone interact. energy: 0.611 local terms energy: -158.667388 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 2.103 (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: 479 Temperature: 1.250000 Total energy: -353.487189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.487189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.543817 (E_RNA) where: Base-Base interactions energy: -207.630 where: short stacking energy: -85.110 Base-Backbone interact. energy: 0.013 local terms energy: -146.927547 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -294.374238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.374238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.357911 (E_RNA) where: Base-Base interactions energy: -163.974 where: short stacking energy: -78.500 Base-Backbone interact. energy: 0.024 local terms energy: -131.407183 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -13.003 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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -280.611447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.611447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.313733 (E_RNA) where: Base-Base interactions energy: -155.944 where: short stacking energy: -57.599 Base-Backbone interact. energy: 2.046 local terms energy: -134.416075 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -659.021991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.021991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.201785 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -191.532 Base-Backbone interact. energy: 0.634 local terms energy: -219.787452 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: 2.180 (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: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -633.993613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.993613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.637105 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -198.687 Base-Backbone interact. energy: 1.623 local terms energy: -210.974551 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 5.643 (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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -610.956643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.956643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.156308 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -184.119 Base-Backbone interact. energy: 1.746 local terms energy: -214.199046 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 6.200 (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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -592.494162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052038 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.625 local terms energy: -196.364333 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 2.558 (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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -577.765200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268564 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -180.413 Base-Backbone interact. energy: -0.516 local terms energy: -211.802787 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -577.625985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798577 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -189.628 Base-Backbone interact. energy: -0.644 local terms energy: -197.335760 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -384.644885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.644885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.855898 (E_RNA) where: Base-Base interactions energy: -237.158 where: short stacking energy: -102.380 Base-Backbone interact. energy: 1.143 local terms energy: -151.840247 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 3.211 (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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -321.559622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.559622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.757169 (E_RNA) where: Base-Base interactions energy: -187.934 where: short stacking energy: -92.180 Base-Backbone interact. energy: -1.352 local terms energy: -133.471899 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -298.347513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.347513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.916091 (E_RNA) where: Base-Base interactions energy: -161.910 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.654 local terms energy: -142.351860 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -267.244892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.244892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.244927 (E_RNA) where: Base-Base interactions energy: -143.747 where: short stacking energy: -65.180 Base-Backbone interact. energy: 1.283 local terms energy: -124.781339 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -3.398 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: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -653.743600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.743600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.026185 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -198.454 Base-Backbone interact. energy: -0.012 local terms energy: -223.472176 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: 2.283 (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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -630.537190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.537190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.331581 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -196.139 Base-Backbone interact. energy: -0.071 local terms energy: -221.373741 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -605.578585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.237376 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -182.939 Base-Backbone interact. energy: 0.413 local terms energy: -208.182311 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -610.062591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.062591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.809080 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -189.406 Base-Backbone interact. energy: -0.400 local terms energy: -193.020154 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: 2.746 (S_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: 481 Temperature: 1.100000 Total energy: -573.389557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.389557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788946 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.072 local terms energy: -202.433411 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -566.691960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382706 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -164.908 Base-Backbone interact. energy: 1.282 local terms energy: -189.193638 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -385.801957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.801957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.420924 (E_RNA) where: Base-Base interactions energy: -251.422 where: short stacking energy: -95.673 Base-Backbone interact. energy: -1.259 local terms energy: -135.739290 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 2.619 (S_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: 481 Temperature: 1.250000 Total energy: -315.582674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.582674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.600359 (E_RNA) where: Base-Base interactions energy: -180.454 where: short stacking energy: -73.375 Base-Backbone interact. energy: -1.174 local terms energy: -133.973072 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -308.185587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.185587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.802272 (E_RNA) where: Base-Base interactions energy: -185.468 where: short stacking energy: -83.018 Base-Backbone interact. energy: -1.104 local terms energy: -126.230451 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 4.617 (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: 481 Temperature: 1.350000 Total energy: -267.556403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.556403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343789 (E_RNA) where: Base-Base interactions energy: -151.646 where: short stacking energy: -67.414 Base-Backbone interact. energy: -0.719 local terms energy: -115.978899 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -627.681023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.681023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.650608 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -207.010 Base-Backbone interact. energy: -0.043 local terms energy: -210.990147 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 4.970 (S_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: 482 Temperature: 0.950000 Total energy: -649.860141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.860141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.672150 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -192.390 Base-Backbone interact. energy: 0.192 local terms energy: -226.756965 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -592.749355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.617464 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -187.986 Base-Backbone interact. energy: 0.245 local terms energy: -187.730529 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 3.868 (S_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: 482 Temperature: 1.050000 Total energy: -611.100162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.100162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.568533 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.812 local terms energy: -215.185858 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -586.093839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005408 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -194.289 Base-Backbone interact. energy: 0.733 local terms energy: -197.094098 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: 2.912 (S_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: 482 Temperature: 1.150000 Total energy: -582.660008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175254 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -160.214 Base-Backbone interact. energy: 4.972 local terms energy: -201.306563 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -357.254375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.254375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.740781 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -106.475 Base-Backbone interact. energy: -0.218 local terms energy: -146.560792 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -17.560 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -395.273817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.273817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.107934 (E_RNA) where: Base-Base interactions energy: -237.545 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.312 local terms energy: -159.251114 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -303.742693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.742693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.410821 (E_RNA) where: Base-Base interactions energy: -173.132 where: short stacking energy: -73.264 Base-Backbone interact. energy: -0.301 local terms energy: -131.977835 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 1.668 (S_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: 482 Temperature: 1.350000 Total energy: -253.400581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.400581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.846857 (E_RNA) where: Base-Base interactions energy: -150.711 where: short stacking energy: -75.049 Base-Backbone interact. energy: 1.100 local terms energy: -104.236429 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -629.516360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.171493 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.607 local terms energy: -209.808550 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -623.847497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.847497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.143794 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -185.757 Base-Backbone interact. energy: -0.417 local terms energy: -211.390108 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -617.539965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.539965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.208385 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -190.302 Base-Backbone interact. energy: -0.229 local terms energy: -208.506252 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: 2.668 (S_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: 483 Temperature: 1.050000 Total energy: -607.486258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.591754 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.635 local terms energy: -212.371954 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 1.105 (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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -573.718077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.561620 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -182.957 Base-Backbone interact. energy: -1.053 local terms energy: -205.771983 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -577.691468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.691468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710421 (E_RNA) where: Base-Base interactions energy: -373.206 where: short stacking energy: -162.858 Base-Backbone interact. energy: -2.162 local terms energy: -205.342510 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -381.512081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.512081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.670825 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -107.848 Base-Backbone interact. energy: 0.776 local terms energy: -140.908678 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -372.117037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.117037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.248273 (E_RNA) where: Base-Base interactions energy: -230.066 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.550 local terms energy: -143.633170 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -312.873690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.873690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.777740 (E_RNA) where: Base-Base interactions energy: -170.444 where: short stacking energy: -78.165 Base-Backbone interact. energy: -2.582 local terms energy: -141.751392 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 1.904 (S_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: 483 Temperature: 1.350000 Total energy: -289.999830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.999830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.886344 (E_RNA) where: Base-Base interactions energy: -165.384 where: short stacking energy: -75.965 Base-Backbone interact. energy: -1.764 local terms energy: -123.738323 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -5.042 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -647.335242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.335242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.812618 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -190.166 Base-Backbone interact. energy: -0.744 local terms energy: -212.751602 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -625.615033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.615033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.713137 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -179.514 Base-Backbone interact. energy: -0.210 local terms energy: -216.004887 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -628.828407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.828407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.349133 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -190.920 Base-Backbone interact. energy: -0.744 local terms energy: -214.342876 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -603.075540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288983 (E_RNA) where: Base-Base interactions energy: -391.793 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.131 local terms energy: -213.365109 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -585.866816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763519 (E_RNA) where: Base-Base interactions energy: -382.463 where: short stacking energy: -179.992 Base-Backbone interact. energy: -0.053 local terms energy: -205.246968 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -516.595290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691532 (E_RNA) where: Base-Base interactions energy: -347.125 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.176 local terms energy: -171.389736 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 2.096 (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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -406.378677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.378677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.972360 (E_RNA) where: Base-Base interactions energy: -252.372 where: short stacking energy: -98.184 Base-Backbone interact. energy: -2.289 local terms energy: -153.311262 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 1.594 (S_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: 484 Temperature: 1.250000 Total energy: -403.557182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.557182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.629365 (E_RNA) where: Base-Base interactions energy: -252.478 where: short stacking energy: -124.359 Base-Backbone interact. energy: 1.950 local terms energy: -153.101500 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -29.068 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: 484 Temperature: 1.300000 Total energy: -322.067898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.067898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.110859 (E_RNA) where: Base-Base interactions energy: -180.894 where: short stacking energy: -85.796 Base-Backbone interact. energy: -1.399 local terms energy: -139.818288 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -25.521 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: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -324.104832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.104832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.373328 (E_RNA) where: Base-Base interactions energy: -184.531 where: short stacking energy: -80.003 Base-Backbone interact. energy: -0.882 local terms energy: -139.959881 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -636.545483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.545483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.596540 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -191.886 Base-Backbone interact. energy: -0.197 local terms energy: -213.369184 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 5.051 (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: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -637.367397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.367397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.917379 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -181.521 Base-Backbone interact. energy: -0.160 local terms energy: -226.418239 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -611.304037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.304037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.394248 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -183.258 Base-Backbone interact. energy: -0.288 local terms energy: -203.249801 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -603.538051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576147 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -197.127 Base-Backbone interact. energy: -0.121 local terms energy: -194.866319 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -61.556 Dist. restrs. and SS energy: 2.038 (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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -558.046783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.046783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458557 (E_RNA) where: Base-Base interactions energy: -357.761 where: short stacking energy: -175.908 Base-Backbone interact. energy: 2.632 local terms energy: -205.329735 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 2.412 (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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -560.034921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.034921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.883729 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -188.234 Base-Backbone interact. energy: 0.439 local terms energy: -189.165907 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 2.849 (S_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: 485 Temperature: 1.200000 Total energy: -373.282932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.282932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.101332 (E_RNA) where: Base-Base interactions energy: -221.984 where: short stacking energy: -110.544 Base-Backbone interact. energy: 0.922 local terms energy: -154.038924 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -350.846650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.846650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.248183 (E_RNA) where: Base-Base interactions energy: -192.920 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.717 local terms energy: -157.610879 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -17.361 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: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -326.978018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.978018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.307592 (E_RNA) where: Base-Base interactions energy: -174.086 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.626 local terms energy: -152.595637 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -322.761372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.761372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122523 (E_RNA) where: Base-Base interactions energy: -191.415 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.579 local terms energy: -134.128575 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -647.880630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.880630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.112620 (E_RNA) where: Base-Base interactions energy: -438.438 where: short stacking energy: -198.284 Base-Backbone interact. energy: 0.350 local terms energy: -212.024127 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -635.659430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.659430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.110948 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -188.974 Base-Backbone interact. energy: -0.189 local terms energy: -213.398242 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -631.554402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.554402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.202656 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -187.545 Base-Backbone interact. energy: -0.043 local terms energy: -230.445059 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -64.517 Dist. restrs. and SS energy: 2.648 (S_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: 486 Temperature: 1.050000 Total energy: -597.536500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114913 (E_RNA) where: Base-Base interactions energy: -395.251 where: short stacking energy: -175.390 Base-Backbone interact. energy: -0.096 local terms energy: -204.767692 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -580.886965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677897 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -188.943 Base-Backbone interact. energy: -0.081 local terms energy: -199.154439 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -570.003296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411291 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.724 local terms energy: -201.835248 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -406.232245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.232245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.363766 (E_RNA) where: Base-Base interactions energy: -256.353 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.286 local terms energy: -151.724417 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -368.622227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.622227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.000227 (E_RNA) where: Base-Base interactions energy: -222.526 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.526 local terms energy: -146.947752 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 1.378 (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: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -345.151311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.151311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.783380 (E_RNA) where: Base-Base interactions energy: -214.845 where: short stacking energy: -96.933 Base-Backbone interact. energy: -1.682 local terms energy: -130.256910 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -295.073204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.073204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.439247 (E_RNA) where: Base-Base interactions energy: -165.409 where: short stacking energy: -66.882 Base-Backbone interact. energy: 3.827 local terms energy: -136.857367 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -656.976127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.976127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.010387 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -187.503 Base-Backbone interact. energy: -0.573 local terms energy: -230.973373 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -636.955562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.955562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.175768 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -184.351 Base-Backbone interact. energy: -0.442 local terms energy: -226.456811 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -616.844988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.844988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.303293 (E_RNA) where: Base-Base interactions energy: -401.138 where: short stacking energy: -193.889 Base-Backbone interact. energy: -0.900 local terms energy: -220.264666 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -58.492 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -610.195876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.145803 (E_RNA) where: Base-Base interactions energy: -400.601 where: short stacking energy: -198.232 Base-Backbone interact. energy: -0.069 local terms energy: -211.475623 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -67.745 Dist. restrs. and SS energy: 1.950 (S_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: 487 Temperature: 1.100000 Total energy: -569.949041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855612 (E_RNA) where: Base-Base interactions energy: -374.411 where: short stacking energy: -171.723 Base-Backbone interact. energy: 0.016 local terms energy: -197.460977 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -58.519 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -562.082290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.082290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.873684 (E_RNA) where: Base-Base interactions energy: -377.470 where: short stacking energy: -179.299 Base-Backbone interact. energy: -0.357 local terms energy: -187.046368 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 2.791 (S_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: 487 Temperature: 1.200000 Total energy: -393.740028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.740028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.560643 (E_RNA) where: Base-Base interactions energy: -242.214 where: short stacking energy: -107.528 Base-Backbone interact. energy: -0.439 local terms energy: -151.907934 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -327.544338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.544338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.736024 (E_RNA) where: Base-Base interactions energy: -192.478 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.581 local terms energy: -137.676635 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -329.616426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.616426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.685697 (E_RNA) where: Base-Base interactions energy: -185.969 where: short stacking energy: -89.653 Base-Backbone interact. energy: -1.511 local terms energy: -142.206393 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -350.170582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.170582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.202705 (E_RNA) where: Base-Base interactions energy: -221.637 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.282 local terms energy: -130.283008 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 2.032 (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: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -650.662941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.662941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.242828 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.405 local terms energy: -233.783206 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -630.483480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.483480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.859854 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -192.246 Base-Backbone interact. energy: -0.933 local terms energy: -203.699100 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 2.376 (S_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: -613.165286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.165286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.097788 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -181.839 Base-Backbone interact. energy: -0.259 local terms energy: -202.958850 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -57.082 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: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -605.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.893572 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -182.947 Base-Backbone interact. energy: -0.007 local terms energy: -211.003985 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 5.498 (S_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: 488 Temperature: 1.100000 Total energy: -579.654746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.654746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890782 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.663 local terms energy: -195.687416 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 2.236 (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: 488 Temperature: 1.150000 Total energy: -558.503453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.503453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883579 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -181.902 Base-Backbone interact. energy: -0.742 local terms energy: -199.180296 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -359.017833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.017833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.543011 (E_RNA) where: Base-Base interactions energy: -235.251 where: short stacking energy: -99.926 Base-Backbone interact. energy: 0.736 local terms energy: -126.027730 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 1.525 (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: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -344.442976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.442976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.532160 (E_RNA) where: Base-Base interactions energy: -195.743 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.645 local terms energy: -149.143800 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -319.354935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.354935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.755880 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -71.424 Base-Backbone interact. energy: 0.270 local terms energy: -123.716877 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -292.976159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.976159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.282859 (E_RNA) where: Base-Base interactions energy: -157.985 where: short stacking energy: -64.172 Base-Backbone interact. energy: -0.202 local terms energy: -135.096541 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -654.693816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.295877 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -193.836 Base-Backbone interact. energy: -0.101 local terms energy: -227.638197 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -623.853457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.853457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.373661 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -190.396 Base-Backbone interact. energy: -0.590 local terms energy: -224.397137 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -630.113333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.113333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.684321 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -198.079 Base-Backbone interact. energy: 0.720 local terms energy: -213.511885 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: 2.571 (S_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: 489 Temperature: 1.050000 Total energy: -606.020773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.020773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.016790 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.340 local terms energy: -200.420131 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -593.262280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.262280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425826 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -182.027 Base-Backbone interact. energy: -0.213 local terms energy: -201.106342 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 5.164 (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: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -566.289464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.289464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854693 (E_RNA) where: Base-Base interactions energy: -373.960 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.285 local terms energy: -194.609920 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 2.565 (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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -314.439665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.439665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444130 (E_RNA) where: Base-Base interactions energy: -175.816 where: short stacking energy: -84.928 Base-Backbone interact. energy: -0.804 local terms energy: -137.823347 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -9.842 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: 489 Temperature: 1.250000 Total energy: -321.752364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.752364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.823415 (E_RNA) where: Base-Base interactions energy: -188.648 where: short stacking energy: -89.608 Base-Backbone interact. energy: -1.167 local terms energy: -133.008675 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -16.669 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: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -337.846307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.846307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.979542 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -93.820 Base-Backbone interact. energy: 0.423 local terms energy: -141.700102 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -22.302 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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -312.706335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.642582 (E_RNA) where: Base-Base interactions energy: -179.971 where: short stacking energy: -74.663 Base-Backbone interact. energy: 3.144 local terms energy: -136.815953 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -652.316703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.316703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.371895 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -196.365 Base-Backbone interact. energy: -0.420 local terms energy: -224.622813 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -641.100548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.100548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.054521 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -198.843 Base-Backbone interact. energy: 2.264 local terms energy: -215.699538 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -601.437937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.320323 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -192.331 Base-Backbone interact. energy: -0.183 local terms energy: -197.922460 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 1.882 (S_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: 490 Temperature: 1.050000 Total energy: -605.021027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.348568 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -175.404 Base-Backbone interact. energy: 0.534 local terms energy: -195.388938 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 2.328 (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: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -579.970193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801848 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.148 local terms energy: -202.138993 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -555.742795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602247 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.143 local terms energy: -190.547934 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -376.220581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.220581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.206742 (E_RNA) where: Base-Base interactions energy: -230.151 where: short stacking energy: -101.016 Base-Backbone interact. energy: -0.626 local terms energy: -150.428933 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 4.986 (S_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: 490 Temperature: 1.250000 Total energy: -336.163086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.163086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.507401 (E_RNA) where: Base-Base interactions energy: -192.664 where: short stacking energy: -81.005 Base-Backbone interact. energy: -1.039 local terms energy: -142.804574 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -344.834449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.834449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.409158 (E_RNA) where: Base-Base interactions energy: -197.399 where: short stacking energy: -84.554 Base-Backbone interact. energy: -1.020 local terms energy: -147.989521 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -330.678728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.678728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.571681 (E_RNA) where: Base-Base interactions energy: -201.101 where: short stacking energy: -87.836 Base-Backbone interact. energy: -0.134 local terms energy: -132.337078 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -659.824895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.824895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.256934 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -196.850 Base-Backbone interact. energy: -0.208 local terms energy: -218.565198 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -622.365889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.365889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.292773 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -186.557 Base-Backbone interact. energy: -1.136 local terms energy: -212.536463 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 2.927 (S_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: 491 Temperature: 1.000000 Total energy: -621.729492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.729492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.493883 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -186.777 Base-Backbone interact. energy: -0.135 local terms energy: -220.835394 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 3.764 (S_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: 491 Temperature: 1.050000 Total energy: -596.273235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095410 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -179.504 Base-Backbone interact. energy: -0.172 local terms energy: -197.042315 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 1.822 (S_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: 491 Temperature: 1.100000 Total energy: -587.274610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.274610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746335 (E_RNA) where: Base-Base interactions energy: -370.810 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.443 local terms energy: -218.493174 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -60.246 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -525.273993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.178812 (E_RNA) where: Base-Base interactions energy: -337.666 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.023 local terms energy: -189.489950 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -375.740424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.740424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.988673 (E_RNA) where: Base-Base interactions energy: -223.968 where: short stacking energy: -95.256 Base-Backbone interact. energy: -1.032 local terms energy: -151.988529 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 1.248 (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: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -357.190210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.190210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.679534 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -114.504 Base-Backbone interact. energy: 0.202 local terms energy: -139.906316 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -308.089559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.089559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.540926 (E_RNA) where: Base-Base interactions energy: -159.390 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.138 local terms energy: -149.013383 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -300.329909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.329909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312370 (E_RNA) where: Base-Base interactions energy: -176.685 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.599 local terms energy: -126.028342 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -648.801754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.801754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.099704 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -193.726 Base-Backbone interact. energy: -1.195 local terms energy: -222.278340 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -629.517558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.517558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.116346 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -195.714 Base-Backbone interact. energy: -0.060 local terms energy: -216.456097 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -630.440828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.440828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.920704 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -181.626 Base-Backbone interact. energy: -0.100 local terms energy: -242.306972 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -591.533569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602532 (E_RNA) where: Base-Base interactions energy: -382.384 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.823 local terms energy: -210.395878 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -574.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197803 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -176.118 Base-Backbone interact. energy: 0.032 local terms energy: -195.803100 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -555.995220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481073 (E_RNA) where: Base-Base interactions energy: -354.432 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.368 local terms energy: -202.681603 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -380.311281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.311281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.146305 (E_RNA) where: Base-Base interactions energy: -220.372 where: short stacking energy: -102.708 Base-Backbone interact. energy: -1.366 local terms energy: -160.407402 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 1.835 (S_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: 492 Temperature: 1.250000 Total energy: -381.983731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.246323 (E_RNA) where: Base-Base interactions energy: -233.588 where: short stacking energy: -110.392 Base-Backbone interact. energy: 1.141 local terms energy: -150.799329 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -309.663288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.663288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.072917 (E_RNA) where: Base-Base interactions energy: -160.280 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.293 local terms energy: -149.499990 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -8.882 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: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -283.197364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.197364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.025336 (E_RNA) where: Base-Base interactions energy: -167.733 where: short stacking energy: -81.315 Base-Backbone interact. energy: -0.608 local terms energy: -116.684360 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -658.369149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.369149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.446338 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -195.682 Base-Backbone interact. energy: -0.463 local terms energy: -219.659872 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 2.077 (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: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -637.284574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.284574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.311165 (E_RNA) where: Base-Base interactions energy: -425.093 where: short stacking energy: -195.393 Base-Backbone interact. energy: -0.791 local terms energy: -214.427273 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -63.114 Dist. restrs. and SS energy: 3.027 (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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -612.090670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.137446 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -188.347 Base-Backbone interact. energy: -0.064 local terms energy: -207.503405 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 2.047 (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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -609.055468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.055468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.354165 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -181.253 Base-Backbone interact. energy: -0.594 local terms energy: -213.285594 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -588.850870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.850870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083971 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -183.884 Base-Backbone interact. energy: -0.009 local terms energy: -198.817199 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -541.436201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.436201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355181 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -178.778 Base-Backbone interact. energy: -0.246 local terms energy: -185.450192 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -54.323 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -394.215553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.215553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.152973 (E_RNA) where: Base-Base interactions energy: -227.572 where: short stacking energy: -100.543 Base-Backbone interact. energy: -3.672 local terms energy: -163.908552 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.937 (S_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: 493 Temperature: 1.250000 Total energy: -362.878475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.878475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.816351 (E_RNA) where: Base-Base interactions energy: -230.249 where: short stacking energy: -98.957 Base-Backbone interact. energy: -0.269 local terms energy: -133.298142 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -15.169 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -310.076167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.076167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.430494 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -78.241 Base-Backbone interact. energy: -1.984 local terms energy: -135.127625 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -272.909184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.909184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.375174 (E_RNA) where: Base-Base interactions energy: -149.482 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.445 local terms energy: -124.448154 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -670.901173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.901173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.893097 (E_RNA) where: Base-Base interactions energy: -442.341 where: short stacking energy: -196.262 Base-Backbone interact. energy: -0.200 local terms energy: -230.352195 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -633.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.290622 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -182.108 Base-Backbone interact. energy: -0.304 local terms energy: -220.316445 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -625.305008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.305008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.293944 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -190.301 Base-Backbone interact. energy: 1.829 local terms energy: -224.585480 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -595.674916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.128120 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -188.743 Base-Backbone interact. energy: -0.704 local terms energy: -205.282958 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -58.749 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -580.354362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593302 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.416 local terms energy: -201.015348 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -559.071766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826150 (E_RNA) where: Base-Base interactions energy: -379.159 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.287 local terms energy: -181.380361 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -54.011 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -396.255637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.255637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.333567 (E_RNA) where: Base-Base interactions energy: -236.994 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.174 local terms energy: -160.166006 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -334.822269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.822269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.986069 (E_RNA) where: Base-Base interactions energy: -200.209 where: short stacking energy: -89.718 Base-Backbone interact. energy: -0.719 local terms energy: -138.057689 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -303.086790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.086790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.282855 (E_RNA) where: Base-Base interactions energy: -175.372 where: short stacking energy: -78.969 Base-Backbone interact. energy: 2.608 local terms energy: -130.519564 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -324.037544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.037544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.384747 (E_RNA) where: Base-Base interactions energy: -197.697 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.868 local terms energy: -126.819662 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -648.476066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.476066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.783963 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -194.452 Base-Backbone interact. energy: -0.788 local terms energy: -207.101202 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 2.308 (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: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -629.731422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.731422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.688510 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -198.577 Base-Backbone interact. energy: -0.688 local terms energy: -208.744267 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -611.815370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.815370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.465722 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.423 local terms energy: -218.131287 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 2.650 (S_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: 495 Temperature: 1.050000 Total energy: -593.212680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.320018 (E_RNA) where: Base-Base interactions energy: -377.099 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.166 local terms energy: -219.055602 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 3.107 (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: 495 Temperature: 1.100000 Total energy: -575.726663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963845 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -175.176 Base-Backbone interact. energy: 1.121 local terms energy: -186.383924 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 2.237 (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: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -537.390533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.390533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707981 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.205 local terms energy: -182.897725 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -385.365165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.494464 (E_RNA) where: Base-Base interactions energy: -231.459 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.894 local terms energy: -154.140745 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -322.741007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.741007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.931710 (E_RNA) where: Base-Base interactions energy: -183.909 where: short stacking energy: -91.627 Base-Backbone interact. energy: -0.410 local terms energy: -138.612881 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -311.074997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.074997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.291957 (E_RNA) where: Base-Base interactions energy: -168.749 where: short stacking energy: -79.079 Base-Backbone interact. energy: 2.839 local terms energy: -145.381935 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -23.177 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: 495 Temperature: 1.350000 Total energy: -305.901650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.901650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.721894 (E_RNA) where: Base-Base interactions energy: -208.997 where: short stacking energy: -92.365 Base-Backbone interact. energy: 4.280 local terms energy: -103.004654 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -649.944628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.944628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.242528 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.393 local terms energy: -211.087551 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -629.824775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.824775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.825309 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -189.424 Base-Backbone interact. energy: -0.470 local terms energy: -211.113681 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -58.565 Dist. restrs. and SS energy: 2.001 (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: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -636.251657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.251657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.326133 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -194.037 Base-Backbone interact. energy: -0.287 local terms energy: -214.893898 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -607.044185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.454700 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -191.991 Base-Backbone interact. energy: -0.084 local terms energy: -206.563021 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -584.330660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.330660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894804 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -181.178 Base-Backbone interact. energy: 0.529 local terms energy: -215.104743 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -532.249286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.086046 (E_RNA) where: Base-Base interactions energy: -334.328 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.130 local terms energy: -199.628662 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -388.661503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.661503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.277217 (E_RNA) where: Base-Base interactions energy: -243.194 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.278 local terms energy: -145.804778 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -27.927 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -345.690283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.690283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.021905 (E_RNA) where: Base-Base interactions energy: -201.068 where: short stacking energy: -99.526 Base-Backbone interact. energy: -0.223 local terms energy: -144.730769 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -297.194071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.194071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.543846 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -82.169 Base-Backbone interact. energy: 0.478 local terms energy: -116.217646 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -311.970583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.970583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.054103 (E_RNA) where: Base-Base interactions energy: -177.724 where: short stacking energy: -84.798 Base-Backbone interact. energy: 2.981 local terms energy: -138.311031 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -657.813683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.813683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.503719 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -188.306 Base-Backbone interact. energy: -0.540 local terms energy: -226.194406 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -637.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.029664 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -185.335 Base-Backbone interact. energy: -0.735 local terms energy: -220.654876 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -632.646918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.646918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.495008 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -191.194 Base-Backbone interact. energy: -0.430 local terms energy: -200.839886 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -596.988095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950951 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -183.897 Base-Backbone interact. energy: -0.255 local terms energy: -218.414359 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 2.963 (S_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: 497 Temperature: 1.100000 Total energy: -548.071536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.071536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733872 (E_RNA) where: Base-Base interactions energy: -360.599 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.262 local terms energy: -188.872437 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -538.100730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.921896 (E_RNA) where: Base-Base interactions energy: -343.612 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.701 local terms energy: -196.609385 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -426.935906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.935906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.750047 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -103.099 Base-Backbone interact. energy: -1.190 local terms energy: -171.480750 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 2.814 (S_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: 497 Temperature: 1.250000 Total energy: -322.999066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.135061 (E_RNA) where: Base-Base interactions energy: -178.771 where: short stacking energy: -81.101 Base-Backbone interact. energy: -1.351 local terms energy: -143.013143 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -304.194575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.582628 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -85.089 Base-Backbone interact. energy: -0.893 local terms energy: -128.812555 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -11.099 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: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -314.092647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.092647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.923450 (E_RNA) where: Base-Base interactions energy: -186.409 where: short stacking energy: -85.696 Base-Backbone interact. energy: 3.390 local terms energy: -131.903914 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -644.465429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.465429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.955770 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -177.754 Base-Backbone interact. energy: 0.510 local terms energy: -224.263354 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -637.848073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.848073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.042419 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -211.201 Base-Backbone interact. energy: -0.100 local terms energy: -209.285226 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -606.759574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.759574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.231925 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -180.714 Base-Backbone interact. energy: 0.618 local terms energy: -211.912264 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -60.056 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -602.131769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.773957 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.101 local terms energy: -204.725553 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 4.642 (S_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: 498 Temperature: 1.100000 Total energy: -568.102846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.856972 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.106 local terms energy: -197.260879 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -513.485023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.098000 (E_RNA) where: Base-Base interactions energy: -323.412 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.581 local terms energy: -193.105629 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -417.502499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.502499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.376003 (E_RNA) where: Base-Base interactions energy: -265.257 where: short stacking energy: -109.149 Base-Backbone interact. energy: 2.508 local terms energy: -156.627842 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -329.000857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.000857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.591540 (E_RNA) where: Base-Base interactions energy: -203.908 where: short stacking energy: -93.346 Base-Backbone interact. energy: -0.271 local terms energy: -127.412060 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -350.819067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.819067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.727813 (E_RNA) where: Base-Base interactions energy: -222.050 where: short stacking energy: -85.807 Base-Backbone interact. energy: -1.654 local terms energy: -128.024306 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -13.727 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -273.067263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.067263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.252752 (E_RNA) where: Base-Base interactions energy: -152.446 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.701 local terms energy: -120.106342 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -4.707 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: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -638.249362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.249362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.015653 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -174.830 Base-Backbone interact. energy: -2.344 local terms energy: -208.022935 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -647.151281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.151281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052146 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -189.241 Base-Backbone interact. energy: -0.178 local terms energy: -228.640654 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -623.375004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.375004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.606457 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -177.618 Base-Backbone interact. energy: -0.879 local terms energy: -209.285269 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -581.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144461 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -183.740 Base-Backbone interact. energy: -0.429 local terms energy: -194.600035 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -585.625505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530541 (E_RNA) where: Base-Base interactions energy: -389.735 where: short stacking energy: -189.543 Base-Backbone interact. energy: -0.874 local terms energy: -199.921369 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -541.054406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.555943 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.384 local terms energy: -179.948432 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -55.918 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -438.051264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.051264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.074929 (E_RNA) where: Base-Base interactions energy: -289.033 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.640 local terms energy: -150.401783 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -330.211151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.211151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.132672 (E_RNA) where: Base-Base interactions energy: -199.852 where: short stacking energy: -90.253 Base-Backbone interact. energy: -1.708 local terms energy: -130.573005 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -298.888107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.888107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.400486 (E_RNA) where: Base-Base interactions energy: -182.379 where: short stacking energy: -68.019 Base-Backbone interact. energy: -0.737 local terms energy: -118.284546 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -294.833013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.833013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.364414 (E_RNA) where: Base-Base interactions energy: -165.414 where: short stacking energy: -76.547 Base-Backbone interact. energy: -1.022 local terms energy: -128.929047 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -13.201 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: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -646.776841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.776841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.303516 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -201.863 Base-Backbone interact. energy: -1.192 local terms energy: -215.141778 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 2.527 (S_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: 500 Temperature: 0.950000 Total energy: -631.140277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.140277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.153038 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.324 local terms energy: -222.215826 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -612.833318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.833318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.935547 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -191.761 Base-Backbone interact. energy: -0.125 local terms energy: -200.372047 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: 2.102 (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: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -570.980813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.859343 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -173.549 Base-Backbone interact. energy: -0.306 local terms energy: -180.441163 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -565.484409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.484409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106651 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -175.609 Base-Backbone interact. energy: -1.334 local terms energy: -192.519728 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -558.231800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.231800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799396 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.225 local terms energy: -191.244410 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -404.054282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.054282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.652075 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -114.230 Base-Backbone interact. energy: -1.233 local terms energy: -152.300323 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 2.598 (S_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: 500 Temperature: 1.250000 Total energy: -323.363745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.363745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.155582 (E_RNA) where: Base-Base interactions energy: -194.143 where: short stacking energy: -84.741 Base-Backbone interact. energy: 0.014 local terms energy: -134.026519 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -316.229293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.229293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.848531 (E_RNA) where: Base-Base interactions energy: -182.462 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.533 local terms energy: -133.853519 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -18.703 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: 500 Temperature: 1.350000 Total energy: -280.702570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.702570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.126406 (E_RNA) where: Base-Base interactions energy: -162.988 where: short stacking energy: -86.731 Base-Backbone interact. energy: -0.883 local terms energy: -117.255793 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -658.490937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.490937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.357903 (E_RNA) where: Base-Base interactions energy: -432.203 where: short stacking energy: -193.894 Base-Backbone interact. energy: -0.006 local terms energy: -229.148636 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 2.867 (S_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: 501 Temperature: 0.950000 Total energy: -628.505598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.505598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.261655 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -186.267 Base-Backbone interact. energy: 0.016 local terms energy: -202.936176 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -600.419172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052412 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -189.180 Base-Backbone interact. energy: -0.057 local terms energy: -203.720675 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -574.380379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.380379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.211884 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -190.342 Base-Backbone interact. energy: 1.159 local terms energy: -191.569009 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: 2.832 (S_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: 501 Temperature: 1.100000 Total energy: -548.675834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.675834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360448 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.404 local terms energy: -187.564474 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 2.685 (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: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -561.807667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.142627 (E_RNA) where: Base-Base interactions energy: -368.819 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.159 local terms energy: -195.164426 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -404.890564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.890564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.661365 (E_RNA) where: Base-Base interactions energy: -255.364 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.404 local terms energy: -151.893791 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -365.584644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.584644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.685824 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -96.121 Base-Backbone interact. energy: -1.672 local terms energy: -129.122174 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -334.917786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.917786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.130236 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.926 local terms energy: -130.958548 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 1.212 (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: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -256.753817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.753817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.016180 (E_RNA) where: Base-Base interactions energy: -119.192 where: short stacking energy: -49.804 Base-Backbone interact. energy: -0.587 local terms energy: -137.238062 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -5.771 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 57134604 moves confirmed later: 67388750 all moves confirmed: 124523354 percent of confirmed moves: 15.565419 current total energy: -622.779833 recalc. total energy: -622.779833 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 35485502 moves confirmed later: 39211697 all moves confirmed: 74697199 percent of confirmed moves: 9.337150 current total energy: -588.648116 recalc. total energy: -588.648116 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 33595585 moves confirmed later: 36853151 all moves confirmed: 70448736 percent of confirmed moves: 8.806092 current total energy: -513.110799 recalc. total energy: -513.110799 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 33712256 moves confirmed later: 36927364 all moves confirmed: 70639620 percent of confirmed moves: 8.829952 current total energy: -483.775843 recalc. total energy: -483.775843 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 34929214 moves confirmed later: 38501037 all moves confirmed: 73430251 percent of confirmed moves: 9.178781 current total energy: -512.627501 recalc. total energy: -512.627501 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 36719408 moves confirmed later: 40894588 all moves confirmed: 77613996 percent of confirmed moves: 9.701750 current total energy: -472.665961 recalc. total energy: -472.665961 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 41486055 moves confirmed later: 47205241 all moves confirmed: 88691296 percent of confirmed moves: 11.086412 current total energy: -364.706055 recalc. total energy: -364.706055 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 60574161 moves confirmed later: 71844838 all moves confirmed: 132418999 percent of confirmed moves: 16.552375 current total energy: -281.460389 recalc. total energy: -281.460389 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 49033748 moves confirmed later: 56924614 all moves confirmed: 105958362 percent of confirmed moves: 13.244795 current total energy: -265.711323 recalc. total energy: -265.711323 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 55116225 moves confirmed later: 64934792 all moves confirmed: 120051017 percent of confirmed moves: 15.006377 current total energy: -145.204586 recalc. total energy: -145.204586 out arg RESULTS//1/test-51934109_01 Time of doing 8000000 iterations: 8657.398 seconds